1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid

C12H14O3S — CID 117032210

IUPAC1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(SC2(C(=O)O)CC2)cc1C
InChIInChI=1S/C12H14O3S/c1-8-7-9(3-4-10(8)15-2)16-12(5-6-12)11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyPJBIWKPNYHJJCH-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.71
Rot. Bonds4

About 1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid

1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid (PubChem CID 117032210) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
PubChem CID117032210
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(SC2(C(=O)O)CC2)cc1C
InChIInChI=1S/C12H14O3S/c1-8-7-9(3-4-10(8)15-2)16-12(5-6-12)11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyPJBIWKPNYHJJCH-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855436
methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035088
1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855414
ethyl (4-methoxy-3-methylphenyl)sulfanylformate
CID 117035892
2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid
CID 117035324
S-(4-methoxy-3-methylphenyl) methanethioate
CID 117033657
1-methoxy-2-methyl-4-(methyldisulfanyl)benzene
CID 58500296
4-(4-methoxy-3-methylphenyl)sulfanyl-2-methylphenol
CID 54033630
3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid
CID 39238188
(4-methoxy-3-methylphenyl)-(4-methylsulfanylphenyl)methanone
CID 79214841
methyl 1-(2-methoxy-4,5-dimethylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035105
1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine
CID 117035855

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid (CID 117032210) is 1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid is COc1ccc(SC2(C(=O)O)CC2)cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid?
The InChIKey is PJBIWKPNYHJJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8-7-9(3-4-10(8)15-2)16-12(5-6-12)11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid?
1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 117032210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).