5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid

C12H16O2S — CID 20560388

IUPAC5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid
SMILESCCCCc1cc(C(=O)S)c(O)cc1C
InChIInChI=1S/C12H16O2S/c1-3-4-5-9-7-10(12(14)15)11(13)6-8(9)2/h6-7,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyBJNDSIWMHKGOHT-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.11
Rot. Bonds4

About 5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid

5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid (PubChem CID 20560388) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid
PubChem CID20560388
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid
SMILESCCCCc1cc(C(=O)S)c(O)cc1C
InChIInChI=1S/C12H16O2S/c1-3-4-5-9-7-10(12(14)15)11(13)6-8(9)2/h6-7,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyBJNDSIWMHKGOHT-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.11
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

1-butyl-5-ethyl-2,4-dimethylbenzene
CID 155667588
1-(5-ethyl-2-hydroxy-4-methylphenyl)ethanone
CID 22089064
5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid
CID 54378254
4,5-dibutylphthalic acid
CID 57316661
2,4-dimethyl-5-pentadecylphenol
CID 166008290
2-amino-5-methyl-4-nonylphenol
CID 139643471
5-[2-[ethyl(methyl)amino]ethyl]-2-hydroxy-4-methylbenzoic acid
CID 151618234
2,3-dibutyl-4,5-diethylphenol
CID 139832191
2-dodecylbenzenecarbothioic S-acid
CID 19748613
2-(4-butyl-2-methylphenyl)acetic acid
CID 154171970
5-butyl-2,3,4-trimethylphenol
CID 150949737
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid?
The IUPAC name of 5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid (CID 20560388) is 5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid.
What is the SMILES notation for 5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid?
The canonical SMILES for 5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid is CCCCc1cc(C(=O)S)c(O)cc1C.
What is the InChIKey of 5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid?
The InChIKey is BJNDSIWMHKGOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-4-5-9-7-10(12(14)15)11(13)6-8(9)2/h6-7,13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid?
5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid has a molecular weight of 224.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid is sourced from PubChem (CID 20560388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).