3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile

C11H20N2OS — CID 79636335

IUPAC3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(SCCCO)C1
InChIInChI=1S/C11H20N2OS/c1-13-11(9-12)5-2-4-10(8-11)15-7-3-6-14/h10,13-14H,2-8H2,1H3
InChIKeyDVAQZPUISLGVJC-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.53
Rot. Bonds5

About 3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile

3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile (PubChem CID 79636335) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
PubChem CID79636335
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(SCCCO)C1
InChIInChI=1S/C11H20N2OS/c1-13-11(9-12)5-2-4-10(8-11)15-7-3-6-14/h10,13-14H,2-8H2,1H3
InChIKeyDVAQZPUISLGVJC-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile
CID 79637084
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649995
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
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79576244
1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile
CID 79636237
1-(3-hydroxypropylamino)-3-methylcyclohexane-1-carbonitrile
CID 62586972
3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79636236
[3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol
CID 79640677
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile
CID 79635948
1-(cyclopropylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carbonitrile
CID 79636467

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile (CID 79636335) is 3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile is CNC1(C#N)CCCC(SCCCO)C1.
What is the InChIKey of 3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile?
The InChIKey is DVAQZPUISLGVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-13-11(9-12)5-2-4-10(8-11)15-7-3-6-14/h10,13-14H,2-8H2,1H3.
What are the key properties of 3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile?
3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile has a molecular weight of 228.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79636335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).