2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid

Name: 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₂₂O₂S — CID 130386939

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid

SMILESCCSc1cccc(-c2ccc(CCC3CC3C(=O)O)cc2)c1

InChIInChI=1S/C20H22O2S/c1-2-23-18-5-3-4-16(12-18)15-9-6-14(7-10-15)8-11-17-13-19(17)20(21)22/h3-7,9-10,12,17,19H,2,8,11,13H2,1H3,(H,21,22)

InChIKeyWQHVDOXYLMAZAG-UHFFFAOYSA-N

MW326.46 g/mol

LogP5.12

Rot. Bonds7

About 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid

2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid (PubChem CID 130386939) has the molecular formula C₂₀H₂₂O₂S and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name	2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
PubChem CID	130386939
Molecular Formula	C₂₀H₂₂O₂S
Molecular Weight	326.46 g/mol
Exact Mass	326.13
IUPAC Name	2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
SMILES	CCSc1cccc(-c2ccc(CCC3CC3C(=O)O)cc2)c1
InChI	InChI=1S/C20H22O2S/c1-2-23-18-5-3-4-16(12-18)15-9-6-14(7-10-15)8-11-17-13-19(17)20(21)22/h3-7,9-10,12,17,19H,2,8,11,13H2,1H3,(H,21,22)
InChIKey	WQHVDOXYLMAZAG-UHFFFAOYSA-N
XLogP	5.12
TPSA	37.30 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	7
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	326.46
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid (CID 130386939) is 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid is CCSc1cccc(-c2ccc(CCC3CC3C(=O)O)cc2)c1.

What is the InChIKey of 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid?

The InChIKey is WQHVDOXYLMAZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S/c1-2-23-18-5-3-4-16(12-18)15-9-6-14(7-10-15)8-11-17-13-19(17)20(21)22/h3-7,9-10,12,17,19H,2,8,11,13H2,1H3,(H,21,22).

What are the key properties of 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid?

2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 326.46 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130386939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 130386939 — identifiers, structure, computed properties (public domain)

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