2,6-dimethylbenzenecarbothioic S-acid

C9H10OS — CID 91881639

IUPAC2,6-dimethylbenzenecarbothioic S-acid
SMILESCc1cccc(C)c1C(=O)S
InChIInChI=1S/C9H10OS/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKeyRJLSQWUWBMUMPX-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.37
Rot. Bonds1

About 2,6-dimethylbenzenecarbothioic S-acid

2,6-dimethylbenzenecarbothioic S-acid (PubChem CID 91881639) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is 2,6-dimethylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name2,6-dimethylbenzenecarbothioic S-acid
PubChem CID91881639
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC Name2,6-dimethylbenzenecarbothioic S-acid
SMILESCc1cccc(C)c1C(=O)S
InChIInChI=1S/C9H10OS/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKeyRJLSQWUWBMUMPX-UHFFFAOYSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-6-methylbenzenecarbothioic S-acid
CID 91881633
2,6-dimethylbenzoyl iodide
CID 87941795
2,6-dimethylbenzoyl fluoride
CID 23235034
carbanide;1-(2,6-dimethylphenyl)ethanone;yttrium
CID 159397931
1-(2,6-dimethylphenyl)-2-iminoethanone
CID 123933516
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
1-(2-methyl-6-sulfanylphenyl)propan-1-one
CID 130776654
ethyl 2,6-dimethylbenzoate
CID 520807
2-fluoro-6-methylbenzoic acid
CID 13478132
(2-chloro-6-methylphenyl)-phosphanylmethanone
CID 159149491
2-acetyl-3-methylbenzoic acid
CID 23423450
CID 70014251
CID 70014251

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylbenzenecarbothioic S-acid?
The IUPAC name of 2,6-dimethylbenzenecarbothioic S-acid (CID 91881639) is 2,6-dimethylbenzenecarbothioic S-acid.
What is the SMILES notation for 2,6-dimethylbenzenecarbothioic S-acid?
The canonical SMILES for 2,6-dimethylbenzenecarbothioic S-acid is Cc1cccc(C)c1C(=O)S.
What is the InChIKey of 2,6-dimethylbenzenecarbothioic S-acid?
The InChIKey is RJLSQWUWBMUMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11).
What are the key properties of 2,6-dimethylbenzenecarbothioic S-acid?
2,6-dimethylbenzenecarbothioic S-acid has a molecular weight of 166.24 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylbenzenecarbothioic S-acid is sourced from PubChem (CID 91881639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).