3-(4-methylsulfinylbutan-2-ylamino)butanenitrile

C9H18N2OS — CID 115690740

IUPAC3-(4-methylsulfinylbutan-2-ylamino)butanenitrile
SMILESCC(CC#N)NC(C)CCS(C)=O
InChIInChI=1S/C9H18N2OS/c1-8(4-6-10)11-9(2)5-7-13(3)12/h8-9,11H,4-5,7H2,1-3H3
InChIKeyAHVAQYQYZJRKEP-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.04
Rot. Bonds6

About 3-(4-methylsulfinylbutan-2-ylamino)butanenitrile

3-(4-methylsulfinylbutan-2-ylamino)butanenitrile (PubChem CID 115690740) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-(4-methylsulfinylbutan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name3-(4-methylsulfinylbutan-2-ylamino)butanenitrile
PubChem CID115690740
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name3-(4-methylsulfinylbutan-2-ylamino)butanenitrile
SMILESCC(CC#N)NC(C)CCS(C)=O
InChIInChI=1S/C9H18N2OS/c1-8(4-6-10)11-9(2)5-7-13(3)12/h8-9,11H,4-5,7H2,1-3H3
InChIKeyAHVAQYQYZJRKEP-UHFFFAOYSA-N
XLogP1.04
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanopropan-2-yl)methanesulfinamide
CID 130892472
(3S)-3-(propan-2-ylamino)butanenitrile
CID 93383160
3-(4-methylpentan-2-ylamino)butanenitrile
CID 60914493
4-methylsulfinyl-N-propylbutan-2-amine
CID 64657042
3-(1-methoxypropan-2-ylamino)butanenitrile
CID 60914477
N-(4-methylsulfinylbutan-2-yl)methanesulfonamide
CID 115669267
4-methylsulfinyl-N-(1-thiophen-2-ylpropan-2-yl)butan-2-amine
CID 115893295
N-(methylcarbamoyl)-2-(4-methylsulfinylbutan-2-ylamino)propanamide
CID 113493476
2-chloro-N-(4-methylsulfinylbutan-2-yl)acetamide
CID 115879988
3-(1-pyrrolidin-1-ylpropan-2-ylamino)butanenitrile
CID 61473651
2-methyl-N-(4-methylsulfinylbutan-2-yl)-1-thiophen-2-ylpropan-1-amine
CID 113348811
3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide
CID 104586919

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfinylbutan-2-ylamino)butanenitrile?
The IUPAC name of 3-(4-methylsulfinylbutan-2-ylamino)butanenitrile (CID 115690740) is 3-(4-methylsulfinylbutan-2-ylamino)butanenitrile.
What is the SMILES notation for 3-(4-methylsulfinylbutan-2-ylamino)butanenitrile?
The canonical SMILES for 3-(4-methylsulfinylbutan-2-ylamino)butanenitrile is CC(CC#N)NC(C)CCS(C)=O.
What is the InChIKey of 3-(4-methylsulfinylbutan-2-ylamino)butanenitrile?
The InChIKey is AHVAQYQYZJRKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-8(4-6-10)11-9(2)5-7-13(3)12/h8-9,11H,4-5,7H2,1-3H3.
What are the key properties of 3-(4-methylsulfinylbutan-2-ylamino)butanenitrile?
3-(4-methylsulfinylbutan-2-ylamino)butanenitrile has a molecular weight of 202.32 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfinylbutan-2-ylamino)butanenitrile is sourced from PubChem (CID 115690740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).