2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile

C24H29NO6S — CID 163534176

IUPAC2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc([C@]3(OC)OC(CO)[C@@H](O)[C@H](O)[C@H]3O)cc(SC)c2C#N)cc1
InChIInChI=1S/C24H29NO6S/c1-4-14-5-7-15(8-6-14)9-16-10-17(11-20(32-3)18(16)12-25)24(30-2)23(29)22(28)21(27)19(13-26)31-24/h5-8,10-11,19,21-23,26-29H,4,9,13H2,1-3H3/t19?,21-,22+,23-,24+/m1/s1
InChIKeyDVOAQTKPOGXVMW-LVCZELDUSA-N
MW459.56 g/mol
LogP1.71
Rot. Bonds7

About 2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile

2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile (PubChem CID 163534176) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
PubChem CID163534176
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc([C@]3(OC)OC(CO)[C@@H](O)[C@H](O)[C@H]3O)cc(SC)c2C#N)cc1
InChIInChI=1S/C24H29NO6S/c1-4-14-5-7-15(8-6-14)9-16-10-17(11-20(32-3)18(16)12-25)24(30-2)23(29)22(28)21(27)19(13-26)31-24/h5-8,10-11,19,21-23,26-29H,4,9,13H2,1-3H3/t19?,21-,22+,23-,24+/m1/s1
InChIKeyDVOAQTKPOGXVMW-LVCZELDUSA-N
XLogP1.71
TPSA123.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 66965724
2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
CID 69260202
2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739290
2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140547288
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
(2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 163770687
6-(hydroxymethyl)-2-methoxy-2-(4-methylphenyl)oxane-3,4,5-triol
CID 59847082
(2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 177079406
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-prop-2-enoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 86729319
2-[(4-methylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140519178
2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
CID 57336134
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134331209

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile (CID 163534176) is 2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile is CCc1ccc(Cc2cc([C@]3(OC)OC(CO)[C@@H](O)[C@H](O)[C@H]3O)cc(SC)c2C#N)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile?
The InChIKey is DVOAQTKPOGXVMW-LVCZELDUSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-4-14-5-7-15(8-6-14)9-16-10-17(11-20(32-3)18(16)12-25)24(30-2)23(29)22(28)21(27)19(13-26)31-24/h5-8,10-11,19,21-23,26-29H,4,9,13H2,1-3H3/t19?,21-,22+,23-,24+/m1/s1.
What are the key properties of 2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile?
2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile has a molecular weight of 459.56 g/mol, XLogP of 1.71, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile is sourced from PubChem (CID 163534176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).