1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile

C12H22N2OS — CID 79649917

IUPAC1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile
SMILESCCNC1(C#N)CCC(SCC(C)CO)C1
InChIInChI=1S/C12H22N2OS/c1-3-14-12(9-13)5-4-11(6-12)16-8-10(2)7-15/h10-11,14-15H,3-8H2,1-2H3
InChIKeyRFDRHYGKZGDLCC-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.77
Rot. Bonds6

About 1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile

1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile (PubChem CID 79649917) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile
PubChem CID79649917
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile
SMILESCCNC1(C#N)CCC(SCC(C)CO)C1
InChIInChI=1S/C12H22N2OS/c1-3-14-12(9-13)5-4-11(6-12)16-8-10(2)7-15/h10-11,14-15H,3-8H2,1-2H3
InChIKeyRFDRHYGKZGDLCC-UHFFFAOYSA-N
XLogP1.77
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649995
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636028
1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carbonitrile
CID 79636546
1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carbonitrile
CID 79650156
1-(ethylamino)-3-(3-methylbutan-2-ylsulfanyl)cyclopentane-1-carbonitrile
CID 107754976
3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile
CID 79671042
1-(methylamino)-3-(2-methylpropylsulfanyl)cyclopentane-1-carbonitrile
CID 79649504
2-[3-cyano-3-(ethylamino)cyclopentyl]sulfanyl-N-propylacetamide
CID 114234320
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79656085
3-[butan-2-yl(methyl)amino]-1-(ethylamino)cyclopentane-1-carbonitrile
CID 79638951
1-(ethylamino)-3-(oxolan-2-ylmethylsulfanyl)cyclohexane-1-carbonitrile
CID 106495474
1-(ethylamino)-3-(2-methylfuran-3-yl)sulfanylcyclopentane-1-carbonitrile
CID 114000924

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile?
The IUPAC name of 1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile (CID 79649917) is 1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile is CCNC1(C#N)CCC(SCC(C)CO)C1.
What is the InChIKey of 1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile?
The InChIKey is RFDRHYGKZGDLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-3-14-12(9-13)5-4-11(6-12)16-8-10(2)7-15/h10-11,14-15H,3-8H2,1-2H3.
What are the key properties of 1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile?
1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile has a molecular weight of 242.39 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile is sourced from PubChem (CID 79649917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).