(4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile

C9H16N2OS — CID 151936655

IUPAC(4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile
SMILESCSCC[C@H](N)C(=O)C(C)(C)C#N
InChIInChI=1S/C9H16N2OS/c1-9(2,6-10)8(12)7(11)4-5-13-3/h7H,4-5,11H2,1-3H3/t7-/m0/s1
InChIKeySZXXBMLWWPBCCO-ZETCQYMHSA-N
MW200.31 g/mol
LogP1.19
Rot. Bonds5

About (4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile

(4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile (PubChem CID 151936655) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is (4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile.

Molecular Properties

Compound Name(4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile
PubChem CID151936655
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name(4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile
SMILESCSCC[C@H](N)C(=O)C(C)(C)C#N
InChIInChI=1S/C9H16N2OS/c1-9(2,6-10)8(12)7(11)4-5-13-3/h7H,4-5,11H2,1-3H3/t7-/m0/s1
InChIKeySZXXBMLWWPBCCO-ZETCQYMHSA-N
XLogP1.19
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-cyano-4-methylsulfanylbutanamide
CID 79193616
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008
2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate
CID 174389151
(2S)-2-amino-4-methylsulfanylbutanoic acid;ethene
CID 88715356
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2S)-2-amino-4-methylsulfanylbutanamide;cobalt
CID 174423954
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile?
The IUPAC name of (4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile (CID 151936655) is (4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile.
What is the SMILES notation for (4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile?
The canonical SMILES for (4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile is CSCC[C@H](N)C(=O)C(C)(C)C#N.
What is the InChIKey of (4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile?
The InChIKey is SZXXBMLWWPBCCO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-9(2,6-10)8(12)7(11)4-5-13-3/h7H,4-5,11H2,1-3H3/t7-/m0/s1.
What are the key properties of (4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile?
(4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile has a molecular weight of 200.31 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile is sourced from PubChem (CID 151936655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).