2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile

C15H19NO2S — CID 131848305

IUPAC2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CCC[C@H]2CC#N)cc1
InChIInChI=1S/C15H19NO2S/c1-12-5-7-15(8-6-12)19(17,18)11-14-4-2-3-13(14)9-10-16/h5-8,13-14H,2-4,9,11H2,1H3/t13-,14-/m0/s1
InChIKeyYLIRGMJGNYBPNL-KBPBESRZSA-N
MW277.39 g/mol
LogP3.10
Rot. Bonds4

About 2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile

2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile (PubChem CID 131848305) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile
PubChem CID131848305
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CCC[C@H]2CC#N)cc1
InChIInChI=1S/C15H19NO2S/c1-12-5-7-15(8-6-12)19(17,18)11-14-4-2-3-13(14)9-10-16/h5-8,13-14H,2-4,9,11H2,1H3/t13-,14-/m0/s1
InChIKeyYLIRGMJGNYBPNL-KBPBESRZSA-N
XLogP3.10
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile?
The IUPAC name of 2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile (CID 131848305) is 2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile.
What is the SMILES notation for 2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile?
The canonical SMILES for 2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile is Cc1ccc(S(=O)(=O)C[C@@H]2CCC[C@H]2CC#N)cc1.
What is the InChIKey of 2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile?
The InChIKey is YLIRGMJGNYBPNL-KBPBESRZSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-12-5-7-15(8-6-12)19(17,18)11-14-4-2-3-13(14)9-10-16/h5-8,13-14H,2-4,9,11H2,1H3/t13-,14-/m0/s1.
What are the key properties of 2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile?
2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile has a molecular weight of 277.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile is sourced from PubChem (CID 131848305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).