trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one

C14H16OS — CID 10243046

IUPACtrans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one
SMILESC=C[C@H]1CCC(=O)[C@@H]1CSc1ccccc1
InChIInChI=1S/C14H16OS/c1-2-11-8-9-14(15)13(11)10-16-12-6-4-3-5-7-12/h2-7,11,13H,1,8-10H2/t11-,13+/m0/s1
InChIKeyGTXBKYWMGQDVTL-WCQYABFASA-N
MW232.35 g/mol
LogP3.56
Rot. Bonds4

About trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one

trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one (PubChem CID 10243046) has the molecular formula C14H16OS and a molecular weight of 232.35 g/mol. Its IUPAC name is trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one
PubChem CID10243046
Molecular FormulaC14H16OS
Molecular Weight232.35 g/mol
Exact Mass232.09
IUPAC Nametrans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one
SMILESC=C[C@H]1CCC(=O)[C@@H]1CSc1ccccc1
InChIInChI=1S/C14H16OS/c1-2-11-8-9-14(15)13(11)10-16-12-6-4-3-5-7-12/h2-7,11,13H,1,8-10H2/t11-,13+/m0/s1
InChIKeyGTXBKYWMGQDVTL-WCQYABFASA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.56
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

trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one
CID 10377343
1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)
CID 102027936
3-(phenylsulfanylmethyl)cyclobutan-1-one
CID 11148227
cyclopropylmethylsulfanylbenzene
CID 579222
(3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one
CID 15154221
4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one
CID 79227739
2-(2-phenylsulfanylethyl)-4-propylcyclohexan-1-one
CID 79227583
2-(2-phenylsulfanylethyl)hex-5-enal
CID 102031686
(2R,5R,6R)-2,6-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxan-4-one
CID 101060438
(3R)-3-phenylsulfanylcyclopentan-1-one
CID 71347132
4-phenylsulfanyl-2-prop-2-enyl-2,3-dihydro-1H-pyridin-6-one
CID 71545450
2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one
CID 14967693

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one (CID 10243046) is trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one is C=C[C@H]1CCC(=O)[C@@H]1CSc1ccccc1.
What is the InChIKey of trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one?
The InChIKey is GTXBKYWMGQDVTL-WCQYABFASA-N. The full InChI is InChI=1S/C14H16OS/c1-2-11-8-9-14(15)13(11)10-16-12-6-4-3-5-7-12/h2-7,11,13H,1,8-10H2/t11-,13+/m0/s1.
What are the key properties of trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one?
trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one has a molecular weight of 232.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-ethenyl-2-(phenylsulfanylmethyl)cyclopentan-1-one is sourced from PubChem (CID 10243046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).