S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate

C13H10O3S — CID 59592619

IUPACS-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate
SMILESO=C(Sc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C13H10O3S/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8,14-15H
InChIKeyWMSCWGNBPHPVIO-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.03
Rot. Bonds2

About S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate

S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate (PubChem CID 59592619) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate
PubChem CID59592619
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC NameS-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate
SMILESO=C(Sc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C13H10O3S/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8,14-15H
InChIKeyWMSCWGNBPHPVIO-UHFFFAOYSA-N
XLogP3.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
CID 569413
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate
CID 143295331
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
4-aminosulfanylphenol
CID 18172255
4-hydroxy(11C)benzoic acid
CID 11275035
benzene-1,4-diol;hydron
CID 137356428
(4-hydroxybenzoyl)azaniumylideneazanide
CID 132502460
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
4-hydroxybenzoic acid;decahydrate
CID 140502755
4-hydroxybenzoic acid;silver
CID 88784168

Frequently Asked Questions

What is the IUPAC name of S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate?
The IUPAC name of S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate (CID 59592619) is S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate.
What is the SMILES notation for S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate?
The canonical SMILES for S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate is O=C(Sc1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate?
The InChIKey is WMSCWGNBPHPVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3S/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8,14-15H.
What are the key properties of S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate?
S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate has a molecular weight of 246.29 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate is sourced from PubChem (CID 59592619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).