2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile

C9H12N2OS — CID 104986028

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile
SMILESCCC(C#N)Sc1nc(C)c(C)o1
InChIInChI=1S/C9H12N2OS/c1-4-8(5-10)13-9-11-6(2)7(3)12-9/h8H,4H2,1-3H3
InChIKeyXZTXQEPQFQSZRX-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.69
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile (PubChem CID 104986028) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile
PubChem CID104986028
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile
SMILESCCC(C#N)Sc1nc(C)c(C)o1
InChIInChI=1S/C9H12N2OS/c1-4-8(5-10)13-9-11-6(2)7(3)12-9/h8H,4H2,1-3H3
InChIKeyXZTXQEPQFQSZRX-UHFFFAOYSA-N
XLogP2.69
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile (CID 104986028) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile is CCC(C#N)Sc1nc(C)c(C)o1.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile?
The InChIKey is XZTXQEPQFQSZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-4-8(5-10)13-9-11-6(2)7(3)12-9/h8H,4H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile has a molecular weight of 196.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 104986028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).