4-methoxy-3,5-dimethylbenzenecarbothioic S-acid

C10H12O2S — CID 116918890

IUPAC4-methoxy-3,5-dimethylbenzenecarbothioic S-acid
SMILESCOc1c(C)cc(C(=O)S)cc1C
InChIInChI=1S/C10H12O2S/c1-6-4-8(10(11)13)5-7(2)9(6)12-3/h4-5H,1-3H3,(H,11,13)
InChIKeyVJHZICTVCNABIP-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.38
Rot. Bonds2

About 4-methoxy-3,5-dimethylbenzenecarbothioic S-acid

4-methoxy-3,5-dimethylbenzenecarbothioic S-acid (PubChem CID 116918890) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 4-methoxy-3,5-dimethylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name4-methoxy-3,5-dimethylbenzenecarbothioic S-acid
PubChem CID116918890
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name4-methoxy-3,5-dimethylbenzenecarbothioic S-acid
SMILESCOc1c(C)cc(C(=O)S)cc1C
InChIInChI=1S/C10H12O2S/c1-6-4-8(10(11)13)5-7(2)9(6)12-3/h4-5H,1-3H3,(H,11,13)
InChIKeyVJHZICTVCNABIP-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
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

2-(4-methoxy-3,5-dimethylphenyl)-2-oxoacetamide
CID 116924503
2-amino-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 82401990
(4-methoxy-3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 83043829
2-amino-1-(4-methoxy-3,5-dimethylphenyl)-2-methylpropan-1-one
CID 96607143
(4-bromophenyl)-(4-methoxy-3,5-dimethylphenyl)methanone
CID 2756951
1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one
CID 116830914
1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone
CID 158699125
4-methoxy-3,5-dimethylphenol
CID 643378
2-cyclopropyl-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 83057486
4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one
CID 83057195
[1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146006439
N-[1-(4-methoxy-3,5-dimethylphenyl)ethylidene]hydroxylamine
CID 56607063

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,5-dimethylbenzenecarbothioic S-acid?
The IUPAC name of 4-methoxy-3,5-dimethylbenzenecarbothioic S-acid (CID 116918890) is 4-methoxy-3,5-dimethylbenzenecarbothioic S-acid.
What is the SMILES notation for 4-methoxy-3,5-dimethylbenzenecarbothioic S-acid?
The canonical SMILES for 4-methoxy-3,5-dimethylbenzenecarbothioic S-acid is COc1c(C)cc(C(=O)S)cc1C.
What is the InChIKey of 4-methoxy-3,5-dimethylbenzenecarbothioic S-acid?
The InChIKey is VJHZICTVCNABIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-6-4-8(10(11)13)5-7(2)9(6)12-3/h4-5H,1-3H3,(H,11,13).
What are the key properties of 4-methoxy-3,5-dimethylbenzenecarbothioic S-acid?
4-methoxy-3,5-dimethylbenzenecarbothioic S-acid has a molecular weight of 196.27 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,5-dimethylbenzenecarbothioic S-acid is sourced from PubChem (CID 116918890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).