2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one

C17H20OS — CID 134933387

IUPAC2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one
SMILESC=C(C)C1CCC(Sc2ccccc2)=C(C)C(=O)C1
InChIInChI=1S/C17H20OS/c1-12(2)14-9-10-17(13(3)16(18)11-14)19-15-7-5-4-6-8-15/h4-8,14H,1,9-11H2,2-3H3
InChIKeyRGRZOQSKRGXVTN-UHFFFAOYSA-N
MW272.41 g/mol
LogP5.00
Rot. Bonds3

About 2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one

2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one (PubChem CID 134933387) has the molecular formula C17H20OS and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one.

Molecular Properties

Compound Name2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one
PubChem CID134933387
Molecular FormulaC17H20OS
Molecular Weight272.41 g/mol
Exact Mass272.12
IUPAC Name2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one
SMILESC=C(C)C1CCC(Sc2ccccc2)=C(C)C(=O)C1
InChIInChI=1S/C17H20OS/c1-12(2)14-9-10-17(13(3)16(18)11-14)19-15-7-5-4-6-8-15/h4-8,14H,1,9-11H2,2-3H3
InChIKeyRGRZOQSKRGXVTN-UHFFFAOYSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 2806060
1-[4-(Methylsulfanyl)phenyl]propan-2-one
CID 13457708
1-[2-(Methylsulfanyl)phenyl]propan-2-one
CID 11480815
2-Ethyl-4-isobutyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008253
6-Ethyl-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008267
6-Butyl-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008268
(2E,5E)-2-(2-Methylpropylidene)-5-{[4-(methylsulfanyl)phenyl]methylidene}cyclopentan-1-one
CID 24058220
S-phenyl cyclohexanecarbothioate
CID 10900146
4-(4-Methylphenyl)sulfanyl-4-phenylbutan-2-one
CID 3127839
2-Pentanone, 4-methyl-4-(phenylthio)-
CID 11287250
5,5-Dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
CID 12504866
4-(t-Butyl)-2-phenylthiocyclohexanone
CID 13202672

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one?
The IUPAC name of 2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one (CID 134933387) is 2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one.
What is the SMILES notation for 2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one?
The canonical SMILES for 2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one is C=C(C)C1CCC(Sc2ccccc2)=C(C)C(=O)C1.
What is the InChIKey of 2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one?
The InChIKey is RGRZOQSKRGXVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20OS/c1-12(2)14-9-10-17(13(3)16(18)11-14)19-15-7-5-4-6-8-15/h4-8,14H,1,9-11H2,2-3H3.
What are the key properties of 2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one?
2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one has a molecular weight of 272.41 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one is sourced from PubChem (CID 134933387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).