3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid

C17H22O3S — CID 76908963

IUPAC3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(OCCSC2CCCCC2)c1
InChIInChI=1S/C17H22O3S/c18-17(19)10-9-14-5-4-6-15(13-14)20-11-12-21-16-7-2-1-3-8-16/h4-6,9-10,13,16H,1-3,7-8,11-12H2,(H,18,19)
InChIKeyWZYPNQDIPGCVEA-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.23
Rot. Bonds7

About 3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid

3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid (PubChem CID 76908963) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid
PubChem CID76908963
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(OCCSC2CCCCC2)c1
InChIInChI=1S/C17H22O3S/c18-17(19)10-9-14-5-4-6-15(13-14)20-11-12-21-16-7-2-1-3-8-16/h4-6,9-10,13,16H,1-3,7-8,11-12H2,(H,18,19)
InChIKeyWZYPNQDIPGCVEA-UHFFFAOYSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-cyclohexylsulfanylethoxy)benzoic acid
CID 60874387
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-(3-cyclohexylsulfanylpropoxy)benzoic acid
CID 63529816
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
3-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-[4-[2-(oxetan-3-ylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 79325656
3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid
CID 76998768

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid (CID 76908963) is 3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(OCCSC2CCCCC2)c1.
What is the InChIKey of 3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is WZYPNQDIPGCVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c18-17(19)10-9-14-5-4-6-15(13-14)20-11-12-21-16-7-2-1-3-8-16/h4-6,9-10,13,16H,1-3,7-8,11-12H2,(H,18,19).
What are the key properties of 3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid?
3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 306.43 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).