3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile

C9H14N2S — CID 134422261

IUPAC3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile
SMILESC#C[C@@H](S)N(C)CC(C)CC#N
InChIInChI=1S/C9H14N2S/c1-4-9(12)11(3)7-8(2)5-6-10/h1,8-9,12H,5,7H2,2-3H3/t8?,9-/m1/s1
InChIKeyNRQSFCLXVWGNDI-YGPZHTELSA-N
MW182.29 g/mol
LogP1.36
Rot. Bonds4

About 3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile

3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile (PubChem CID 134422261) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile.

Molecular Properties

Compound Name3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile
PubChem CID134422261
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile
SMILESC#C[C@@H](S)N(C)CC(C)CC#N
InChIInChI=1S/C9H14N2S/c1-4-9(12)11(3)7-8(2)5-6-10/h1,8-9,12H,5,7H2,2-3H3/t8?,9-/m1/s1
InChIKeyNRQSFCLXVWGNDI-YGPZHTELSA-N
XLogP1.36
TPSA27.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile?
The IUPAC name of 3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile (CID 134422261) is 3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile.
What is the SMILES notation for 3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile?
The canonical SMILES for 3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile is C#C[C@@H](S)N(C)CC(C)CC#N.
What is the InChIKey of 3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile?
The InChIKey is NRQSFCLXVWGNDI-YGPZHTELSA-N. The full InChI is InChI=1S/C9H14N2S/c1-4-9(12)11(3)7-8(2)5-6-10/h1,8-9,12H,5,7H2,2-3H3/t8?,9-/m1/s1.
What are the key properties of 3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile?
3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile has a molecular weight of 182.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl-[(1R)-1-sulfanylprop-2-ynyl]amino]butanenitrile is sourced from PubChem (CID 134422261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).