2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile

C18H23NOS — CID 107749433

IUPAC2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile
SMILESCC1OCCC1SC1CC(c2ccccc2)CCC1C#N
InChIInChI=1S/C18H23NOS/c1-13-17(9-10-20-13)21-18-11-15(7-8-16(18)12-19)14-5-3-2-4-6-14/h2-6,13,15-18H,7-11H2,1H3
InChIKeyZECKFBNCEQPBHV-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.37
Rot. Bonds3

About 2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile

2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile (PubChem CID 107749433) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is 2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile
PubChem CID107749433
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC Name2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile
SMILESCC1OCCC1SC1CC(c2ccccc2)CCC1C#N
InChIInChI=1S/C18H23NOS/c1-13-17(9-10-20-13)21-18-11-15(7-8-16(18)12-19)14-5-3-2-4-6-14/h2-6,13,15-18H,7-11H2,1H3
InChIKeyZECKFBNCEQPBHV-UHFFFAOYSA-N
XLogP4.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-morpholin-4-yl-4-phenylcyclohexane-1-carbonitrile
CID 43291512
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile
CID 43293128
2-(2-methylmorpholin-4-yl)-4-phenylcyclohexane-1-carbonitrile
CID 43291574
4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile
CID 43293010
2-[1-cyclopropylethyl(methyl)amino]-4-phenylcyclohexane-1-carbonitrile
CID 43569121
2-[(2-hydroxy-2-methylpropyl)-methylamino]-4-phenylcyclohexane-1-carbonitrile
CID 79380287
2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile
CID 107749233
2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile
CID 43292067
2-hexoxy-4-phenylcyclohexane-1-carbonitrile
CID 43292764
(2R,4S)-4-phenyl-2-propan-2-yloxane
CID 118068345
2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754807
2-(oxetan-3-ylsulfanyl)-4-phenylcyclohexane-1-carboxylic acid
CID 79325903

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile (CID 107749433) is 2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile is CC1OCCC1SC1CC(c2ccccc2)CCC1C#N.
What is the InChIKey of 2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile?
The InChIKey is ZECKFBNCEQPBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-13-17(9-10-20-13)21-18-11-15(7-8-16(18)12-19)14-5-3-2-4-6-14/h2-6,13,15-18H,7-11H2,1H3.
What are the key properties of 2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile?
2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile has a molecular weight of 301.45 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 107749433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).