4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C18H23NO2S — CID 14650545

IUPAC4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(SC2CCCCC2)C1O
InChIInChI=1S/C18H23NO2S/c1-18(2)17(20)16(22-13-6-4-3-5-7-13)14-10-12(11-19)8-9-15(14)21-18/h8-10,13,16-17,20H,3-7H2,1-2H3
InChIKeyOLAYEQGZSMAGOG-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.20
Rot. Bonds2

About 4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 14650545) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID14650545
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(SC2CCCCC2)C1O
InChIInChI=1S/C18H23NO2S/c1-18(2)17(20)16(22-13-6-4-3-5-7-13)14-10-12(11-19)8-9-15(14)21-18/h8-10,13,16-17,20H,3-7H2,1-2H3
InChIKeyOLAYEQGZSMAGOG-UHFFFAOYSA-N
XLogP4.20
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 14650545) is 4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(SC2CCCCC2)C1O.
What is the InChIKey of 4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is OLAYEQGZSMAGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-18(2)17(20)16(22-13-6-4-3-5-7-13)14-10-12(11-19)8-9-15(14)21-18/h8-10,13,16-17,20H,3-7H2,1-2H3.
What are the key properties of 4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 317.45 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfanyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 14650545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).