trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile

C7H11NO2S — CID 99997434

IUPACtrans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile
SMILESCS(=O)(=O)[C@H]1CC[C@H](C#N)C1
InChIInChI=1S/C7H11NO2S/c1-11(9,10)7-3-2-6(4-7)5-8/h6-7H,2-4H2,1H3/t6-,7-/m0/s1
InChIKeyRVCBRMJHPWLBQR-BQBZGAKWSA-N
MW173.24 g/mol
LogP0.72
Rot. Bonds1

About trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile

trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile (PubChem CID 99997434) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile
PubChem CID99997434
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Nametrans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile
SMILESCS(=O)(=O)[C@H]1CC[C@H](C#N)C1
InChIInChI=1S/C7H11NO2S/c1-11(9,10)7-3-2-6(4-7)5-8/h6-7H,2-4H2,1H3/t6-,7-/m0/s1
InChIKeyRVCBRMJHPWLBQR-BQBZGAKWSA-N
XLogP0.72
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile?
The IUPAC name of trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile (CID 99997434) is trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile.
What is the SMILES notation for trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile?
The canonical SMILES for trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile is CS(=O)(=O)[C@H]1CC[C@H](C#N)C1.
What is the InChIKey of trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile?
The InChIKey is RVCBRMJHPWLBQR-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-11(9,10)7-3-2-6(4-7)5-8/h6-7H,2-4H2,1H3/t6-,7-/m0/s1.
What are the key properties of trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile?
trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile has a molecular weight of 173.24 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile is sourced from PubChem (CID 99997434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).