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

C17H22OS — CID 10516487

IUPAC(E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/C2CCCCCC2)cc1
InChIInChI=1S/C17H22OS/c1-19-16-11-9-15(10-12-16)17(18)13-8-14-6-4-2-3-5-7-14/h8-14H,2-7H2,1H3/b13-8+
InChIKeyCREUNCRJJKZSQD-MDWZMJQESA-N
MW274.43 g/mol
LogP5.12
Rot. Bonds4

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

(E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 10516487) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is (E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID10516487
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC Name(E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/C2CCCCCC2)cc1
InChIInChI=1S/C17H22OS/c1-19-16-11-9-15(10-12-16)17(18)13-8-14-6-4-2-3-5-7-14/h8-14H,2-7H2,1H3/b13-8+
InChIKeyCREUNCRJJKZSQD-MDWZMJQESA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 10491609
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-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 11842503

Frequently Asked Questions

What is the IUPAC name of (E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 10516487) is (E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(C(=O)/C=C/C2CCCCCC2)cc1.
What is the InChIKey of (E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is CREUNCRJJKZSQD-MDWZMJQESA-N. The full InChI is InChI=1S/C17H22OS/c1-19-16-11-9-15(10-12-16)17(18)13-8-14-6-4-2-3-5-7-14/h8-14H,2-7H2,1H3/b13-8+.
What are the key properties of (E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 274.43 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 10516487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).