4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile

C10H20N2S — CID 66225870

IUPAC4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile
SMILESCC(CN)CSCCC(C)(C)C#N
InChIInChI=1S/C10H20N2S/c1-9(6-11)7-13-5-4-10(2,3)8-12/h9H,4-7,11H2,1-3H3
InChIKeyLZWQIQWDFAXDCX-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.25
Rot. Bonds6

About 4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile

4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile (PubChem CID 66225870) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile
PubChem CID66225870
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile
SMILESCC(CN)CSCCC(C)(C)C#N
InChIInChI=1S/C10H20N2S/c1-9(6-11)7-13-5-4-10(2,3)8-12/h9H,4-7,11H2,1-3H3
InChIKeyLZWQIQWDFAXDCX-UHFFFAOYSA-N
XLogP2.25
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile (CID 66225870) is 4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile is CC(CN)CSCCC(C)(C)C#N.
What is the InChIKey of 4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile?
The InChIKey is LZWQIQWDFAXDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-9(6-11)7-13-5-4-10(2,3)8-12/h9H,4-7,11H2,1-3H3.
What are the key properties of 4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile?
4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile has a molecular weight of 200.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 66225870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).