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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Related Compounds

(1S)-1,5-Anhydro-1-[5-(4-ethoxybenzyl)-2-hydroxyphenyl]-1-thio-D-glucitol
CID 11989083
(1S)-1,5-Anhydro-1-[3-(4-ethoxybenzyl)phenyl]-1-thio-D-glucitol
CID 46204509
(1S)-1,5-Anhydro-1-[3-(4-ethoxybenzyl)-4-hydroxyphenyl]-1-thio-D-glucitol
CID 46204510
(1S)-1,5-Anhydro-1-[3-(4-ethoxybenzyl)-4-methoxyphenyl]-1-thio-D-glucitol
CID 46204511
(1S)-1,5-Anhydro-1-[5-(4-ethoxybenzyl)-2-methoxyphenyl]-1-thio-D-glucitol
CID 46204821
2-[2-hydroxyethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol
CID 171345211
2-[2-[2-(2-hydroxyethoxy)ethylsulfanyl-(2-phenyl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethoxy]ethanol
CID 171351532
6-cyano-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-4-ol
CID 11009019
(3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 10353371
4-[[2-[(2R,3R,4S,5S)-4,5-dihydroxy-2-sulfanylthian-3-yl]oxy-5-(trifluoromethyl)phenyl]-hydroxymethyl]benzonitrile
CID 88483418
(3R,5S)-2-[2-[(2-fluorophenyl)methyl]-4-methylphenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 142860345
(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 170242357

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).