cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile

C12H19NS — CID 145017847

IUPACcis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile
SMILESC[C@]1(C#N)CC[C@H](SCC2CCC2)C1
InChIInChI=1S/C12H19NS/c1-12(9-13)6-5-11(7-12)14-8-10-3-2-4-10/h10-11H,2-8H2,1H3/t11-,12-/m0/s1
InChIKeyZKQQOZHDRPGFDI-RYUDHWBXSA-N
MW209.36 g/mol
LogP3.60
Rot. Bonds3

About cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile

cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile (PubChem CID 145017847) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile
PubChem CID145017847
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Namecis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile
SMILESC[C@]1(C#N)CC[C@H](SCC2CCC2)C1
InChIInChI=1S/C12H19NS/c1-12(9-13)6-5-11(7-12)14-8-10-3-2-4-10/h10-11H,2-8H2,1H3/t11-,12-/m0/s1
InChIKeyZKQQOZHDRPGFDI-RYUDHWBXSA-N
XLogP3.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile?
The IUPAC name of cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile (CID 145017847) is cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile?
The canonical SMILES for cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile is C[C@]1(C#N)CC[C@H](SCC2CCC2)C1.
What is the InChIKey of cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile?
The InChIKey is ZKQQOZHDRPGFDI-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H19NS/c1-12(9-13)6-5-11(7-12)14-8-10-3-2-4-10/h10-11H,2-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile?
cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile has a molecular weight of 209.36 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 145017847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).