5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile

C12H24N2OS — CID 111467078

IUPAC5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile
SMILESCSC(CO)C(C)NCC(C)(C)CCC#N
InChIInChI=1S/C12H24N2OS/c1-10(11(8-15)16-4)14-9-12(2,3)6-5-7-13/h10-11,14-15H,5-6,8-9H2,1-4H3
InChIKeyJCGNPJHZHKGHMN-UHFFFAOYSA-N
MW244.40 g/mol
LogP2.02
Rot. Bonds8

About 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile

5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile (PubChem CID 111467078) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile
PubChem CID111467078
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile
SMILESCSC(CO)C(C)NCC(C)(C)CCC#N
InChIInChI=1S/C12H24N2OS/c1-10(11(8-15)16-4)14-9-12(2,3)6-5-7-13/h10-11,14-15H,5-6,8-9H2,1-4H3
InChIKeyJCGNPJHZHKGHMN-UHFFFAOYSA-N
XLogP2.02
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-hydroxy-4-methylpentan-3-yl)amino]-4,4-dimethylpentanenitrile
CID 111469212
5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile
CID 114415340
4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile
CID 115653859
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile
CID 107851048
3-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160798
2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol
CID 115722551
5-[1-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113489698
4-hydroxy-4,6-dimethylheptanenitrile
CID 14900500
3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol
CID 106160735
4,4-dimethyl-5-[1-(5-methylfuran-2-yl)ethylamino]pentanenitrile
CID 113489749
9-hydroxy-4,4,7,7-tetramethylnonanenitrile
CID 166904994
2-amino-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
CID 106162327

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile?
The IUPAC name of 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile (CID 111467078) is 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile is CSC(CO)C(C)NCC(C)(C)CCC#N.
What is the InChIKey of 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile?
The InChIKey is JCGNPJHZHKGHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-10(11(8-15)16-4)14-9-12(2,3)6-5-7-13/h10-11,14-15H,5-6,8-9H2,1-4H3.
What are the key properties of 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile?
5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile has a molecular weight of 244.40 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 111467078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).