3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile

C11H20N2OS — CID 79649995

IUPAC3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(SCC(C)CO)C1
InChIInChI=1S/C11H20N2OS/c1-9(6-14)7-15-10-3-4-11(5-10,8-12)13-2/h9-10,13-14H,3-7H2,1-2H3
InChIKeyKFMDDVPHVDYEJF-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.38
Rot. Bonds5

About 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile

3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile (PubChem CID 79649995) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
PubChem CID79649995
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(SCC(C)CO)C1
InChIInChI=1S/C11H20N2OS/c1-9(6-14)7-15-10-3-4-11(5-10,8-12)13-2/h9-10,13-14H,3-7H2,1-2H3
InChIKeyKFMDDVPHVDYEJF-UHFFFAOYSA-N
XLogP1.38
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile
CID 79649917
3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile
CID 79671042
1-(methylamino)-3-(2-methylpropylsulfanyl)cyclopentane-1-carbonitrile
CID 79649504
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636028
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79656085
3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79636335
1-(cyclopropylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carbonitrile
CID 79636467
1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carbonitrile
CID 79636546
3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 107755118
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79577410
2-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)propan-1-ol
CID 79902946
1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carbonitrile
CID 79650156

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile (CID 79649995) is 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile is CNC1(C#N)CCC(SCC(C)CO)C1.
What is the InChIKey of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile?
The InChIKey is KFMDDVPHVDYEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-9(6-14)7-15-10-3-4-11(5-10,8-12)13-2/h9-10,13-14H,3-7H2,1-2H3.
What are the key properties of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile?
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile has a molecular weight of 228.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79649995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).