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

C13H18N2OS — CID 106922547

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile
SMILESCc1nc(SC2CC(C)CCC2C#N)oc1C
InChIInChI=1S/C13H18N2OS/c1-8-4-5-11(7-14)12(6-8)17-13-15-9(2)10(3)16-13/h8,11-12H,4-6H2,1-3H3
InChIKeyLZZVLMNHMBSSOF-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.71
Rot. Bonds2

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile (PubChem CID 106922547) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile
PubChem CID106922547
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile
SMILESCc1nc(SC2CC(C)CCC2C#N)oc1C
InChIInChI=1S/C13H18N2OS/c1-8-4-5-11(7-14)12(6-8)17-13-15-9(2)10(3)16-13/h8,11-12H,4-6H2,1-3H3
InChIKeyLZZVLMNHMBSSOF-UHFFFAOYSA-N
XLogP3.71
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.71
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]-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile (CID 106922547) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile is Cc1nc(SC2CC(C)CCC2C#N)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile?
The InChIKey is LZZVLMNHMBSSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-8-4-5-11(7-14)12(6-8)17-13-15-9(2)10(3)16-13/h8,11-12H,4-6H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile has a molecular weight of 250.37 g/mol, XLogP of 3.71, 2 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]-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 106922547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).