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1,3,7-trimethyl-8-sulfanylidene-7,9-dihydropurin-7-ium-2,6-dione,chloride

1,3,7-trimethyl-8-sulfanylidene-7,9-dihydropurin-7-ium-2,6-dione,chloride structure

CAS No:
56223-58-6
Formula:
C8H11ClN4O2S
Chemical Name:
1,3,7-trimethyl-8-sulfanylidene-7,9-dihydropurin-7-ium-2,6-dione,chloride
Synonyms:
CAFFEINE,8-MERCAPTO-,HYDROCHLORIDE; 1,3,7-trimethyl-8-sulfanylidene-7,9-dihydropurin-7-ium-2,6-dione chloride; 8-Mercaptocaffeine hydrochloride; 1H-Purine-2,6-dione,3,7-dihydro-8-mercapto-1,3,7-trimethyl-,monohydrochloride;

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1,3,7-trimethyl-8-sulfanylidene-7,9-dihydropurin-7-ium-2,6-dione,chloride Basic Attributes

Molecular Weight：

262.71700

Exact Mass：

262.0291245

Characteristics

PSA：

100.62000

XLogP3：

0.06140

Boiling Point：

306ºC

Flash Point：

135.6ºC

Computed Properties

Molecular Weight:262.72
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Exact Mass:262.0291245
Monoisotopic Mass:262.0291245
Topological Polar Surface Area:89.2
Heavy Atom Count:16
Complexity:417
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes

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Guide of 1,3,7-trimethyl-8-sulfanylidene-7,9-dihydropurin-7-ium-2,6-dione,chloride

Basic Attributes
Characteristics
Computed Properties

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