3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid

C17H22O2S — CID 76996133

IUPAC3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCC1CCCC(SCc2ccc(C=CC(=O)O)cc2)C1
InChIInChI=1S/C17H22O2S/c1-13-3-2-4-16(11-13)20-12-15-7-5-14(6-8-15)9-10-17(18)19/h5-10,13,16H,2-4,11-12H2,1H3,(H,18,19)
InChIKeyFZARUGMGMAFTAW-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.60
Rot. Bonds5

About 3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid

3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 76996133) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID76996133
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCC1CCCC(SCc2ccc(C=CC(=O)O)cc2)C1
InChIInChI=1S/C17H22O2S/c1-13-3-2-4-16(11-13)20-12-15-7-5-14(6-8-15)9-10-17(18)19/h5-10,13,16H,2-4,11-12H2,1H3,(H,18,19)
InChIKeyFZARUGMGMAFTAW-UHFFFAOYSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 76996133) is 3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid is CC1CCCC(SCc2ccc(C=CC(=O)O)cc2)C1.
What is the InChIKey of 3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is FZARUGMGMAFTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-13-3-2-4-16(11-13)20-12-15-7-5-14(6-8-15)9-10-17(18)19/h5-10,13,16H,2-4,11-12H2,1H3,(H,18,19).
What are the key properties of 3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 290.43 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76996133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).