2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid

C13H16O3S — CID 65496783

IUPAC2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCOc1cccc(SCC2(CC(=O)O)CC2)c1
InChIInChI=1S/C13H16O3S/c1-16-10-3-2-4-11(7-10)17-9-13(5-6-13)8-12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H,14,15)
InChIKeyFOQKDDQKHBVXDU-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.04
Rot. Bonds6

About 2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65496783) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65496783
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCOc1cccc(SCC2(CC(=O)O)CC2)c1
InChIInChI=1S/C13H16O3S/c1-16-10-3-2-4-11(7-10)17-9-13(5-6-13)8-12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H,14,15)
InChIKeyFOQKDDQKHBVXDU-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65441958
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 113292883
3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid
CID 43538137
methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777187
3-(3-methoxyphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 47154225
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
(2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 92924453
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
2-[1-[(3-propan-2-ylphenoxy)methyl]cyclopropyl]acetic acid
CID 65498253
methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777302
(2R)-1-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 106933261

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid (CID 65496783) is 2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid is COc1cccc(SCC2(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is FOQKDDQKHBVXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-16-10-3-2-4-11(7-10)17-9-13(5-6-13)8-12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H,14,15).
What are the key properties of 2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 252.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65496783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).