S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate

C7H6O4S2 — CID 166980725

IUPACS-sulfanyl 3,4,5-trihydroxybenzenecarbothioate
SMILESO=C(SS)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H6O4S2/c8-4-1-3(7(11)13-12)2-5(9)6(4)10/h1-2,8-10,12H
InChIKeyVPRYQQSDXVFCTN-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.52
Rot. Bonds1

About S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate

S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate (PubChem CID 166980725) has the molecular formula C7H6O4S2 and a molecular weight of 218.25 g/mol. Its IUPAC name is S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate.

Molecular Properties

Compound NameS-sulfanyl 3,4,5-trihydroxybenzenecarbothioate
PubChem CID166980725
Molecular FormulaC7H6O4S2
Molecular Weight218.25 g/mol
Exact Mass217.97
IUPAC NameS-sulfanyl 3,4,5-trihydroxybenzenecarbothioate
SMILESO=C(SS)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H6O4S2/c8-4-1-3(7(11)13-12)2-5(9)6(4)10/h1-2,8-10,12H
InChIKeyVPRYQQSDXVFCTN-UHFFFAOYSA-N
XLogP1.52
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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silver;3,4,5-trihydroxybenzoic acid
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benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
(3,4,5-trihydroxybenzoyl)oxythallium
CID 172548322
strontium;hydride;3,4,5-trihydroxybenzoic acid
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silver 3,4,5-trihydroxythiobenzate
CID 158274527
magnesium;hydride;3,4,5-trihydroxybenzoic acid
CID 173071823
(3,4,5-trihydroxybenzoyl)azanide;zinc
CID 172717842
(2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 146549793
bismuthane;copper;3,4,5-trihydroxybenzoic acid
CID 175210163

Frequently Asked Questions

What is the IUPAC name of S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate?
The IUPAC name of S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate (CID 166980725) is S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate.
What is the SMILES notation for S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate?
The canonical SMILES for S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate is O=C(SS)c1cc(O)c(O)c(O)c1.
What is the InChIKey of S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate?
The InChIKey is VPRYQQSDXVFCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4S2/c8-4-1-3(7(11)13-12)2-5(9)6(4)10/h1-2,8-10,12H.
What are the key properties of S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate?
S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate has a molecular weight of 218.25 g/mol, XLogP of 1.52, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate is sourced from PubChem (CID 166980725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).