2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile

C13H18N2S — CID 65390540

IUPAC2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCCC1CCC(c2nc(CC#N)cs2)CC1
InChIInChI=1S/C13H18N2S/c1-2-10-3-5-11(6-4-10)13-15-12(7-8-14)9-16-13/h9-11H,2-7H2,1H3
InChIKeyDHMCQKKZSQUEAZ-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.89
Rot. Bonds3

About 2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile

2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile (PubChem CID 65390540) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile
PubChem CID65390540
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCCC1CCC(c2nc(CC#N)cs2)CC1
InChIInChI=1S/C13H18N2S/c1-2-10-3-5-11(6-4-10)13-15-12(7-8-14)9-16-13/h9-11H,2-7H2,1H3
InChIKeyDHMCQKKZSQUEAZ-UHFFFAOYSA-N
XLogP3.89
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile (CID 65390540) is 2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile is CCC1CCC(c2nc(CC#N)cs2)CC1.
What is the InChIKey of 2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is DHMCQKKZSQUEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-2-10-3-5-11(6-4-10)13-15-12(7-8-14)9-16-13/h9-11H,2-7H2,1H3.
What are the key properties of 2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile?
2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 234.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylcyclohexyl)-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 65390540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).