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

C9H12N2OS — CID 106922548

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile
SMILESCc1nc(SC(C)CC#N)oc1C
InChIInChI=1S/C9H12N2OS/c1-6(4-5-10)13-9-11-7(2)8(3)12-9/h6H,4H2,1-3H3
InChIKeyIDEVFCNVHMUAQR-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.69
Rot. Bonds3

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

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile (PubChem CID 106922548) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile
PubChem CID106922548
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile
SMILESCc1nc(SC(C)CC#N)oc1C
InChIInChI=1S/C9H12N2OS/c1-6(4-5-10)13-9-11-7(2)8(3)12-9/h6H,4H2,1-3H3
InChIKeyIDEVFCNVHMUAQR-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 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile (CID 106922548) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile is Cc1nc(SC(C)CC#N)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile?
The InChIKey is IDEVFCNVHMUAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-6(4-5-10)13-9-11-7(2)8(3)12-9/h6H,4H2,1-3H3.
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile?
3-[(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 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 106922548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).