3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile

C10H18N2O2S — CID 79671042

IUPAC3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(SCC(O)CO)C1
InChIInChI=1S/C10H18N2O2S/c1-12-10(7-11)3-2-9(4-10)15-6-8(14)5-13/h8-9,12-14H,2-6H2,1H3
InChIKeyJFCVJXIIJNKNPL-UHFFFAOYSA-N
MW230.33 g/mol
LogP0.11
Rot. Bonds5

About 3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile

3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile (PubChem CID 79671042) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile
PubChem CID79671042
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(SCC(O)CO)C1
InChIInChI=1S/C10H18N2O2S/c1-12-10(7-11)3-2-9(4-10)15-6-8(14)5-13/h8-9,12-14H,2-6H2,1H3
InChIKeyJFCVJXIIJNKNPL-UHFFFAOYSA-N
XLogP0.11
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649995
1-(methylamino)-3-(2-methylpropylsulfanyl)cyclopentane-1-carbonitrile
CID 79649504
1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile
CID 79649917
3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79636335
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636028
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
3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 107771668
ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate
CID 79672262
4-ethyl-1-(methylamino)cyclohexane-1-carbonitrile
CID 43115038
3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649824

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile (CID 79671042) is 3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile is CNC1(C#N)CCC(SCC(O)CO)C1.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile?
The InChIKey is JFCVJXIIJNKNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-12-10(7-11)3-2-9(4-10)15-6-8(14)5-13/h8-9,12-14H,2-6H2,1H3.
What are the key properties of 3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile?
3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile has a molecular weight of 230.33 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfanyl)-1-(methylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79671042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).