methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate

C16H17NO3S — CID 139056997

IUPACmethyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate
SMILESCOC(=O)C[C@H]1C(=O)CC[C@@H]1[C@@H](C#N)Sc1ccccc1
InChIInChI=1S/C16H17NO3S/c1-20-16(19)9-13-12(7-8-14(13)18)15(10-17)21-11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+,15+/m0/s1
InChIKeyPGBCHCPTRPNGQW-GZBFAFLISA-N
MW303.38 g/mol
LogP2.83
Rot. Bonds5

About methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate (PubChem CID 139056997) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate
PubChem CID139056997
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate
SMILESCOC(=O)C[C@H]1C(=O)CC[C@@H]1[C@@H](C#N)Sc1ccccc1
InChIInChI=1S/C16H17NO3S/c1-20-16(19)9-13-12(7-8-14(13)18)15(10-17)21-11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+,15+/m0/s1
InChIKeyPGBCHCPTRPNGQW-GZBFAFLISA-N
XLogP2.83
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate with MolForge

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Related Compounds

Methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxo-cyclohex-3-en-1-yl]acetate
CID 15956220
Methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanyl-cyclohex-3-en-1-yl)acetate
CID 15956218
Methyl 2-cyano-2-[3,4-dimethyl-2,5-dioxo-6-(p-tolylsulfanyl)cyclohex-3-en-1-yl]acetate
CID 15956219
Methyl 2-cyano-2-[3,4-dimethyl-6-(m-tolylsulfanyl)-2,5-dioxo-cyclohex-3-en-1-yl]acetate
CID 15956221
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376302
ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate
CID 139040245
[2-Oxo-4-(phenylthio)cyclohexyl]acetic acid, methyl ester
CID 586317
methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate
CID 12879187
2-Ethoxycarbonylmethyl-3-phenylthiomethyl-cyclopentanone
CID 20324151
methyl 2-[(E)-1-(benzenesulfinyl)oct-2-enyl]-5-oxocyclopentane-1-carboxylate
CID 20396593
methyl 7-[2-[(E)-4-methyl-1-phenylsulfanyloct-2-enyl]-5-oxocyclopentyl]heptanoate
CID 20396594

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate (CID 139056997) is methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate is COC(=O)C[C@H]1C(=O)CC[C@@H]1[C@@H](C#N)Sc1ccccc1.
What is the InChIKey of methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate?
The InChIKey is PGBCHCPTRPNGQW-GZBFAFLISA-N. The full InChI is InChI=1S/C16H17NO3S/c1-20-16(19)9-13-12(7-8-14(13)18)15(10-17)21-11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+,15+/m0/s1.
What are the key properties of methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate?
methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate has a molecular weight of 303.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate is sourced from PubChem (CID 139056997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).