3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile

C11H22N2OS — CID 107771651

IUPAC3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C)(C#N)CSC(C)C(C)O
InChIInChI=1S/C11H22N2OS/c1-8(2)13-11(5,6-12)7-15-10(4)9(3)14/h8-10,13-14H,7H2,1-5H3
InChIKeyOZBMCFJGWQUDKT-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.77
Rot. Bonds6

About 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile

3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 107771651) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile
PubChem CID107771651
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C)(C#N)CSC(C)C(C)O
InChIInChI=1S/C11H22N2OS/c1-8(2)13-11(5,6-12)7-15-10(4)9(3)14/h8-10,13-14H,7H2,1-5H3
InChIKeyOZBMCFJGWQUDKT-UHFFFAOYSA-N
XLogP1.77
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylamino)-2-methyl-3-(3-methylbutan-2-ylsulfanyl)propanenitrile
CID 107755000
4-[butyl(ethyl)amino]-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64698958
2-methyl-2-(propan-2-ylamino)hex-5-enenitrile
CID 104655874
4-(dimethylamino)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64727261
2-amino-2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)propanenitrile
CID 107771676
6,6,6-trifluoro-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 116535437
5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 66104311
2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile
CID 66137296
2-methyl-3-pentan-2-yloxy-2-(propan-2-ylamino)propanenitrile
CID 102983535
3-cyclobutyloxy-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 62141602
2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile
CID 107771673
methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate
CID 107771732

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile (CID 107771651) is 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C)(C#N)CSC(C)C(C)O.
What is the InChIKey of 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is OZBMCFJGWQUDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-8(2)13-11(5,6-12)7-15-10(4)9(3)14/h8-10,13-14H,7H2,1-5H3.
What are the key properties of 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile?
3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 230.38 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 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 107771651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).