3-aminosulfanyl-2,3-dimethylbutanenitrile

C6H12N2S — CID 174965990

IUPAC3-aminosulfanyl-2,3-dimethylbutanenitrile
SMILESCC(C#N)C(C)(C)SN
InChIInChI=1S/C6H12N2S/c1-5(4-7)6(2,3)9-8/h5H,8H2,1-3H3
InChIKeyDRNTWOISSVQOSR-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.53
Rot. Bonds2

About 3-aminosulfanyl-2,3-dimethylbutanenitrile

3-aminosulfanyl-2,3-dimethylbutanenitrile (PubChem CID 174965990) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 3-aminosulfanyl-2,3-dimethylbutanenitrile.

Molecular Properties

Compound Name3-aminosulfanyl-2,3-dimethylbutanenitrile
PubChem CID174965990
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name3-aminosulfanyl-2,3-dimethylbutanenitrile
SMILESCC(C#N)C(C)(C)SN
InChIInChI=1S/C6H12N2S/c1-5(4-7)6(2,3)9-8/h5H,8H2,1-3H3
InChIKeyDRNTWOISSVQOSR-UHFFFAOYSA-N
XLogP1.53
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,3,3-trimethylpent-4-enenitrile
CID 163689292
2,3,3,4,4-pentamethylpentanenitrile
CID 130181937
(2R,3S)-3-cyano-2-hydroxy-2-methylbutanamide
CID 55284755
2,3,3-trimethylpentanedinitrile
CID 20521420
3-methanidyl-2-methyl-3-phosphanylbutanenitrile;yttrium
CID 59648978
(2R,3R)-4-amino-2,3-dimethylbutanenitrile;hydrate
CID 141007574
2,3,3,4,4-pentamethylhexanenitrile
CID 152991691
2,4-dimethyl-3-propan-2-ylpentanenitrile
CID 59610837
(3R)-3-ethylsulfanyl-2-methylbutanenitrile
CID 89363433
3-hydroxy-4-methoxy-2,3-dimethylbutanenitrile
CID 79131246
S-tert-butylthiohydroxylamine
CID 14664406
(2S)-2-aminopropanenitrile;hydrochloride
CID 71757440

Frequently Asked Questions

What is the IUPAC name of 3-aminosulfanyl-2,3-dimethylbutanenitrile?
The IUPAC name of 3-aminosulfanyl-2,3-dimethylbutanenitrile (CID 174965990) is 3-aminosulfanyl-2,3-dimethylbutanenitrile.
What is the SMILES notation for 3-aminosulfanyl-2,3-dimethylbutanenitrile?
The canonical SMILES for 3-aminosulfanyl-2,3-dimethylbutanenitrile is CC(C#N)C(C)(C)SN.
What is the InChIKey of 3-aminosulfanyl-2,3-dimethylbutanenitrile?
The InChIKey is DRNTWOISSVQOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c1-5(4-7)6(2,3)9-8/h5H,8H2,1-3H3.
What are the key properties of 3-aminosulfanyl-2,3-dimethylbutanenitrile?
3-aminosulfanyl-2,3-dimethylbutanenitrile has a molecular weight of 144.24 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminosulfanyl-2,3-dimethylbutanenitrile is sourced from PubChem (CID 174965990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).