methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate

C17H22O3S — CID 11381234

IUPACmethyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CCC(C)=C1CS(=O)c1ccccc1
InChIInChI=1S/C17H22O3S/c1-12-9-10-15(13(2)17(18)20-3)16(12)11-21(19)14-7-5-4-6-8-14/h4-8,13,15H,9-11H2,1-3H3/t13-,15+,21?/m1/s1
InChIKeyDHBDDLHHWPGGEU-DGKHWBLGSA-N
MW306.43 g/mol
LogP3.33
Rot. Bonds5

About methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate

methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate (PubChem CID 11381234) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate
PubChem CID11381234
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Namemethyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CCC(C)=C1CS(=O)c1ccccc1
InChIInChI=1S/C17H22O3S/c1-12-9-10-15(13(2)17(18)20-3)16(12)11-21(19)14-7-5-4-6-8-14/h4-8,13,15H,9-11H2,1-3H3/t13-,15+,21?/m1/s1
InChIKeyDHBDDLHHWPGGEU-DGKHWBLGSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.33
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)-2-(benzenesulfinylmethyl)-3-methylcyclopent-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-beta-Carbomethoxy-3-alpha-phenyl-8-thiabicyclo[3.2.1]-octane
CID 44422761
2-beta-Carbomethoxy-3-beta-phenyl-8-thiabicyclo[3.2.1]octane
CID 44422777
2-beta-Carbomethoxy-3-alpha-phenyl-8-oxo-8-thiabicyclo[3.2.1]octane
CID 44422790
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate
CID 135065837
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate (CID 11381234) is methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate is COC(=O)[C@H](C)[C@@H]1CCC(C)=C1CS(=O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate?
The InChIKey is DHBDDLHHWPGGEU-DGKHWBLGSA-N. The full InChI is InChI=1S/C17H22O3S/c1-12-9-10-15(13(2)17(18)20-3)16(12)11-21(19)14-7-5-4-6-8-14/h4-8,13,15H,9-11H2,1-3H3/t13-,15+,21?/m1/s1.
What are the key properties of methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate?
methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate has a molecular weight of 306.43 g/mol, XLogP of 3.33, 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)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate is sourced from PubChem (CID 11381234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).