4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid

C8H7FO2S — CID 87618667

IUPAC4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid
SMILESO=C(S)c1ccc(CF)cc1O
InChIInChI=1S/C8H7FO2S/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,10H,4H2,(H,11,12)
InChIKeyOMSRBHPYHBCMGW-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.93
Rot. Bonds2

About 4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid

4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid (PubChem CID 87618667) has the molecular formula C8H7FO2S and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid.

Molecular Properties

Compound Name4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid
PubChem CID87618667
Molecular FormulaC8H7FO2S
Molecular Weight186.21 g/mol
Exact Mass186.02
IUPAC Name4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid
SMILESO=C(S)c1ccc(CF)cc1O
InChIInChI=1S/C8H7FO2S/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,10H,4H2,(H,11,12)
InChIKeyOMSRBHPYHBCMGW-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(fluoromethyl)-2-hydroxybenzaldehyde
CID 88915997
2-hydroxy-4-phenylbenzenecarbothioic S-acid
CID 174612922
2-[4-(fluoromethyl)-2-hydroxyanilino]acetic acid
CID 115021601
2-chloro-4-(fluoromethyl)benzamide
CID 57254997
1-[4-[(3,5-difluorophenyl)methyl]-2-hydroxyphenyl]ethanone
CID 91499735
3-[5-(fluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 84668107
2-amino-1-[2-chloro-4-(fluoromethyl)phenyl]ethanone
CID 84670314
methyl 2-amino-4-(fluoromethyl)benzoate
CID 59164407
1-[2-hydroxy-4-(hydroxymethyl)phenyl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 58402413
bis(4-fluoro-2-hydroxyphenyl)methanone
CID 125469613
4-[2-[4-[2-(4-carboxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715325
4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid
CID 171715379

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid?
The IUPAC name of 4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid (CID 87618667) is 4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid.
What is the SMILES notation for 4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid?
The canonical SMILES for 4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid is O=C(S)c1ccc(CF)cc1O.
What is the InChIKey of 4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid?
The InChIKey is OMSRBHPYHBCMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO2S/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,10H,4H2,(H,11,12).
What are the key properties of 4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid?
4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid has a molecular weight of 186.21 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-2-hydroxybenzenecarbothioic S-acid is sourced from PubChem (CID 87618667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).