4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid

C15H14O2S — CID 167486607

IUPAC4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid
SMILESCOc1c(C)cccc1-c1ccc(C(=O)S)cc1
InChIInChI=1S/C15H14O2S/c1-10-4-3-5-13(14(10)17-2)11-6-8-12(9-7-11)15(16)18/h3-9H,1-2H3,(H,16,18)
InChIKeyKXBFAHRVCZDBGV-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.74
Rot. Bonds3

About 4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid

4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid (PubChem CID 167486607) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid.

Molecular Properties

Compound Name4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid
PubChem CID167486607
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid
SMILESCOc1c(C)cccc1-c1ccc(C(=O)S)cc1
InChIInChI=1S/C15H14O2S/c1-10-4-3-5-13(14(10)17-2)11-6-8-12(9-7-11)15(16)18/h3-9H,1-2H3,(H,16,18)
InChIKeyKXBFAHRVCZDBGV-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.74
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-methoxy-3-(4-methoxycarbonylphenyl)benzoic acid
CID 53227127
4-methoxy-3,5-dimethylbenzenecarbothioic S-acid
CID 116918890
3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53227875
4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid
CID 68632003
2-(2-methoxy-3-methylphenyl)cyclohepta-2,4,6-trien-1-one
CID 118331707
2-(2-methoxy-3-methylphenyl)-5-methylpyrimidine
CID 138713677
CID 175079027
CID 175079027
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
3-(4-hydroxyphenyl)-2-methoxybenzoic acid
CID 53224993
2-methoxy-1,3-diphenylbenzene
CID 23524590
[2-methoxy-3-(4-methoxyphenyl)phenyl]-phenylmethanone
CID 154019632
ethane;1-methyl-3-phenyl-2-sulfanyloxybenzene
CID 144756477

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid?
The IUPAC name of 4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid (CID 167486607) is 4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid.
What is the SMILES notation for 4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid?
The canonical SMILES for 4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid is COc1c(C)cccc1-c1ccc(C(=O)S)cc1.
What is the InChIKey of 4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid?
The InChIKey is KXBFAHRVCZDBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-10-4-3-5-13(14(10)17-2)11-6-8-12(9-7-11)15(16)18/h3-9H,1-2H3,(H,16,18).
What are the key properties of 4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid?
4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid has a molecular weight of 258.34 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-3-methylphenyl)benzenecarbothioic S-acid is sourced from PubChem (CID 167486607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).