2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid

C16H22O2S — CID 21393949

IUPAC2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid
SMILESCC(SCC(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H22O2S/c1-12(19-11-16(17)18)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H,17,18)
InChIKeySMRFHZDVSXMXGB-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.61
Rot. Bonds5

About 2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid

2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid (PubChem CID 21393949) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid
PubChem CID21393949
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid
SMILESCC(SCC(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H22O2S/c1-12(19-11-16(17)18)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H,17,18)
InChIKeySMRFHZDVSXMXGB-UHFFFAOYSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-cyclohexylphenyl)-4-methylpentanoic acid
CID 52983807
2-(4-cyclohexylphenyl)-2-(dimethylamino)acetic acid
CID 82090569
(2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxybutanoic acid
CID 13153059
2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid
CID 19981869
2-(4-cyclobutylphenyl)propanoic acid
CID 116506632
4-(4-cyclohexylphenyl)-3-methylbutanoic acid
CID 116926748
(2S)-2-amino-2-(4-cyclohexylphenyl)acetic acid
CID 66512949
3-(4-cyclohexylphenyl)sulfanylpropanoic acid
CID 116852839
2-(4-cycloheptylphenyl)acetic acid
CID 21484425
1-(4-cyclohexylphenyl)octan-1-ol
CID 63426970
4-amino-4-(4-cyclohexylphenyl)butan-2-one
CID 116940518
5-(4-cyclohexylphenyl)-3-methylpentanoic acid
CID 63536343

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid (CID 21393949) is 2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid is CC(SCC(=O)O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid?
The InChIKey is SMRFHZDVSXMXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12(19-11-16(17)18)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid?
2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid has a molecular weight of 278.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyclohexylphenyl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 21393949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).