(E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one

C16H20OS — CID 10491609

IUPAC(E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/C2CCCCC2)cc1
InChIInChI=1S/C16H20OS/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h7-13H,2-6H2,1H3/b12-7+
InChIKeyCOVCMNJAAGVBDY-KPKJPENVSA-N
MW260.40 g/mol
LogP4.73
Rot. Bonds4

About (E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 10491609) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is (E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID10491609
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name(E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/C2CCCCC2)cc1
InChIInChI=1S/C16H20OS/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h7-13H,2-6H2,1H3/b12-7+
InChIKeyCOVCMNJAAGVBDY-KPKJPENVSA-N
XLogP4.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 10516487
ethyl (E)-3-cyclohexyl-2-(4-methylsulfanylphenyl)prop-2-enoate
CID 67084522
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
N-cyclohexyl-4-methylsulfanylbenzamide
CID 60645846
(E)-3-cyclopropyl-1-pyridin-4-ylprop-2-en-1-one
CID 118355721
(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385825
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
(E)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 18982147
(E)-1-(4-methylsulfanylphenyl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 19824628
1-cyclopropyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 162468006
N-(4-methylsulfanylphenyl)cyclopentanecarboxamide
CID 9153516
(E)-3-(2-chlorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 11842511

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 10491609) is (E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(C(=O)/C=C/C2CCCCC2)cc1.
What is the InChIKey of (E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is COVCMNJAAGVBDY-KPKJPENVSA-N. The full InChI is InChI=1S/C16H20OS/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h7-13H,2-6H2,1H3/b12-7+.
What are the key properties of (E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 260.40 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 10491609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).