2-propylsulfinylbutanenitrile

C7H13NOS — CID 64690074

IUPAC2-propylsulfinylbutanenitrile
SMILESCCCS(=O)C(C#N)CC
InChIInChI=1S/C7H13NOS/c1-3-5-10(9)7(4-2)6-8/h7H,3-5H2,1-2H3
InChIKeyKFLYDIRTHQRXGS-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.45
Rot. Bonds4

About 2-propylsulfinylbutanenitrile

2-propylsulfinylbutanenitrile (PubChem CID 64690074) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 2-propylsulfinylbutanenitrile.

Molecular Properties

Compound Name2-propylsulfinylbutanenitrile
PubChem CID64690074
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name2-propylsulfinylbutanenitrile
SMILESCCCS(=O)C(C#N)CC
InChIInChI=1S/C7H13NOS/c1-3-5-10(9)7(4-2)6-8/h7H,3-5H2,1-2H3
InChIKeyKFLYDIRTHQRXGS-UHFFFAOYSA-N
XLogP1.45
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid
CID 107768767
2-(4-aminobutan-2-ylsulfinyl)butanenitrile
CID 81193354
2-propylsulfinylbutanoic acid
CID 61304744
2-(4-propan-2-ylphenyl)sulfinylbutanenitrile
CID 64692515
2-(3,4-dimethylphenyl)sulfinylbutanenitrile
CID 64690249
3-propylsulfinylbutan-2-one
CID 64638271
azanylidyne-oxo-propyl-λ6-sulfane
CID 90138662
N-propyl-3-propylsulfinylbutan-2-amine
CID 64651123
chloro-dicyano-ethylphosphanium
CID 87318845
N-propyl-4-propylsulfinylpentan-2-amine
CID 64705214
2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile
CID 62113146
5-butylsulfinylpentanenitrile
CID 64691945

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfinylbutanenitrile?
The IUPAC name of 2-propylsulfinylbutanenitrile (CID 64690074) is 2-propylsulfinylbutanenitrile.
What is the SMILES notation for 2-propylsulfinylbutanenitrile?
The canonical SMILES for 2-propylsulfinylbutanenitrile is CCCS(=O)C(C#N)CC.
What is the InChIKey of 2-propylsulfinylbutanenitrile?
The InChIKey is KFLYDIRTHQRXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-3-5-10(9)7(4-2)6-8/h7H,3-5H2,1-2H3.
What are the key properties of 2-propylsulfinylbutanenitrile?
2-propylsulfinylbutanenitrile has a molecular weight of 159.25 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfinylbutanenitrile is sourced from PubChem (CID 64690074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).