4-(3-amino-2-methylpropyl)sulfinylbutanenitrile

C8H16N2OS — CID 81201564

IUPAC4-(3-amino-2-methylpropyl)sulfinylbutanenitrile
SMILESCC(CN)CS(=O)CCCC#N
InChIInChI=1S/C8H16N2OS/c1-8(6-10)7-12(11)5-3-2-4-9/h8H,2-3,5-7,10H2,1H3
InChIKeyYAMACNKOEVBKMA-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.63
Rot. Bonds6

About 4-(3-amino-2-methylpropyl)sulfinylbutanenitrile

4-(3-amino-2-methylpropyl)sulfinylbutanenitrile (PubChem CID 81201564) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 4-(3-amino-2-methylpropyl)sulfinylbutanenitrile.

Molecular Properties

Compound Name4-(3-amino-2-methylpropyl)sulfinylbutanenitrile
PubChem CID81201564
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name4-(3-amino-2-methylpropyl)sulfinylbutanenitrile
SMILESCC(CN)CS(=O)CCCC#N
InChIInChI=1S/C8H16N2OS/c1-8(6-10)7-12(11)5-3-2-4-9/h8H,2-3,5-7,10H2,1H3
InChIKeyYAMACNKOEVBKMA-UHFFFAOYSA-N
XLogP0.63
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.63
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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Related Compounds

4-(2-aminopropylsulfinyl)butanenitrile
CID 81189772
3-butylsulfinyl-2-methylpropan-1-amine
CID 81200794
methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate
CID 66114462
3-amino-2-methylpropane-1-sulfinic acid
CID 55285402
2-methyl-3-[2-(trifluoromethoxy)ethylsulfinyl]propan-1-amine
CID 81202273
3-(methoxymethylsulfinyl)-2-methylpropan-1-amine
CID 81202164
5-butylsulfinylpentanenitrile
CID 64691945
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721
2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile
CID 81202370
3-(ethoxymethylsulfinyl)-2-methylpropan-1-amine
CID 81201842
4-cyanobutane-1-sulfinic acid
CID 91036742
4-amino-N-(3-cyanopropyl)-3-methylbutanamide
CID 81080393

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylpropyl)sulfinylbutanenitrile?
The IUPAC name of 4-(3-amino-2-methylpropyl)sulfinylbutanenitrile (CID 81201564) is 4-(3-amino-2-methylpropyl)sulfinylbutanenitrile.
What is the SMILES notation for 4-(3-amino-2-methylpropyl)sulfinylbutanenitrile?
The canonical SMILES for 4-(3-amino-2-methylpropyl)sulfinylbutanenitrile is CC(CN)CS(=O)CCCC#N.
What is the InChIKey of 4-(3-amino-2-methylpropyl)sulfinylbutanenitrile?
The InChIKey is YAMACNKOEVBKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-8(6-10)7-12(11)5-3-2-4-9/h8H,2-3,5-7,10H2,1H3.
What are the key properties of 4-(3-amino-2-methylpropyl)sulfinylbutanenitrile?
4-(3-amino-2-methylpropyl)sulfinylbutanenitrile has a molecular weight of 188.30 g/mol, XLogP of 0.63, 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)sulfinylbutanenitrile is sourced from PubChem (CID 81201564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).