2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C17H24N2S — CID 79575836

IUPAC2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC1CCSc1ccccc1
InChIInChI=1S/C17H24N2S/c1-14(2)19-17(13-18)11-6-7-15(17)10-12-20-16-8-4-3-5-9-16/h3-5,8-9,14-15,19H,6-7,10-12H2,1-2H3
InChIKeyXOEMMHJWLGIKEA-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.23
Rot. Bonds6

About 2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79575836) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79575836
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC1CCSc1ccccc1
InChIInChI=1S/C17H24N2S/c1-14(2)19-17(13-18)11-6-7-15(17)10-12-20-16-8-4-3-5-9-16/h3-5,8-9,14-15,19H,6-7,10-12H2,1-2H3
InChIKeyXOEMMHJWLGIKEA-UHFFFAOYSA-N
XLogP4.23
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79575836) is 2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCCC1CCSc1ccccc1.
What is the InChIKey of 2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is XOEMMHJWLGIKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-14(2)19-17(13-18)11-6-7-15(17)10-12-20-16-8-4-3-5-9-16/h3-5,8-9,14-15,19H,6-7,10-12H2,1-2H3.
What are the key properties of 2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 288.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79575836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).