methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate

C17H22O2S — CID 134866212

IUPACmethyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CCC(C)=C1CSc1ccccc1
InChIInChI=1S/C17H22O2S/c1-12-9-10-15(13(2)17(18)19-3)16(12)11-20-14-7-5-4-6-8-14/h4-8,13,15H,9-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyJFMBGDGHMAZJFQ-HIFRSBDPSA-N
MW290.43 g/mol
LogP4.31
Rot. Bonds5

About methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate

methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate (PubChem CID 134866212) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate
PubChem CID134866212
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Namemethyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CCC(C)=C1CSc1ccccc1
InChIInChI=1S/C17H22O2S/c1-12-9-10-15(13(2)17(18)19-3)16(12)11-20-14-7-5-4-6-8-14/h4-8,13,15H,9-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyJFMBGDGHMAZJFQ-HIFRSBDPSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate 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

2-Methyl-7-[3-(3-phenyl-propyl)-thiophen-2-yl]-heptanoic acid
CID 15666618
2-beta-Carbomethoxy-3-alpha-phenyl-8-thiabicyclo[3.2.1]-octane
CID 44422761
2-beta-Carbomethoxy-3-alpha-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422762
2-beta-Carbomethoxy-3-alpha-(4-iodophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422768
2-beta-Carbomethoxy-3-beta-phenyl-8-thiabicyclo[3.2.1]octane
CID 44422777
2-beta-Carbomethoxy-3-beta-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422778
2-beta-Carbomethoxy-3-beta-(4-iodophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422782
2-beta-Carbomethoxy-3-alpha-phenyl-8-oxo-8-thiabicyclo[3.2.1]octane
CID 44422790
Benzeneacetic acid, alpha-methyl-4-((1-methylethyl)thio)-
CID 3075986
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate (CID 134866212) is methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate is COC(=O)[C@H](C)[C@@H]1CCC(C)=C1CSc1ccccc1.
What is the InChIKey of methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate?
The InChIKey is JFMBGDGHMAZJFQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H22O2S/c1-12-9-10-15(13(2)17(18)19-3)16(12)11-20-14-7-5-4-6-8-14/h4-8,13,15H,9-11H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate?
methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate has a molecular weight of 290.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate is sourced from PubChem (CID 134866212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).