2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C14H26N2O2S2 — CID 79576591

IUPAC2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC1CCSCCS(C)(=O)=O
InChIInChI=1S/C14H26N2O2S2/c1-12(2)16-14(11-15)7-4-5-13(14)6-8-19-9-10-20(3,17)18/h12-13,16H,4-10H2,1-3H3
InChIKeyPMPPKIWMESPVLJ-UHFFFAOYSA-N
MW318.51 g/mol
LogP2.21
Rot. Bonds8

About 2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79576591) has the molecular formula C14H26N2O2S2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79576591
Molecular FormulaC14H26N2O2S2
Molecular Weight318.51 g/mol
Exact Mass318.14
IUPAC Name2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC1CCSCCS(C)(=O)=O
InChIInChI=1S/C14H26N2O2S2/c1-12(2)16-14(11-15)7-4-5-13(14)6-8-19-9-10-20(3,17)18/h12-13,16H,4-10H2,1-3H3
InChIKeyPMPPKIWMESPVLJ-UHFFFAOYSA-N
XLogP2.21
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576433
2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576846
2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79575836
1-(propylamino)-2-(2-propylsulfanylethyl)cyclopentane-1-carbonitrile
CID 79577245
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79577410
2-[2-[cyclopropyl(methyl)amino]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79565732
1-(propan-2-ylamino)-2-[2-[propan-2-yl(propyl)amino]ethyl]cyclopentane-1-carbonitrile
CID 79566113
1-(ethylamino)-2-[2-[methyl(2-methylsulfonylethyl)amino]ethyl]cyclopentane-1-carbonitrile
CID 79850591
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79577878
2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79578175
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79576244
2-[2-[cyclopropyl(propyl)amino]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79565740

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79576591) is 2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCCC1CCSCCS(C)(=O)=O.
What is the InChIKey of 2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is PMPPKIWMESPVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S2/c1-12(2)16-14(11-15)7-4-5-13(14)6-8-19-9-10-20(3,17)18/h12-13,16H,4-10H2,1-3H3.
What are the key properties of 2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 318.51 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79576591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).