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

C23H27NO6S — CID 143739290

IUPAC2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(SC)cc2C#N)cc1
InChIInChI=1S/C23H27NO6S/c1-3-13-4-6-14(7-5-13)8-15-9-17(19(31-2)10-16(15)11-24)23(29)22(28)21(27)20(26)18(12-25)30-23/h4-7,9-10,18,20-22,25-29H,3,8,12H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyMACMIDGLZZFYOK-DODNOZFWSA-N
MW445.54 g/mol
LogP1.05
Rot. Bonds6

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

2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 143739290) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID143739290
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(SC)cc2C#N)cc1
InChIInChI=1S/C23H27NO6S/c1-3-13-4-6-14(7-5-13)8-15-9-17(19(31-2)10-16(15)11-24)23(29)22(28)21(27)20(26)18(12-25)30-23/h4-7,9-10,18,20-22,25-29H,3,8,12H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyMACMIDGLZZFYOK-DODNOZFWSA-N
XLogP1.05
TPSA134.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 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) is 2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is CCc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(SC)cc2C#N)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is MACMIDGLZZFYOK-DODNOZFWSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-3-13-4-6-14(7-5-13)8-15-9-17(19(31-2)10-16(15)11-24)23(29)22(28)21(27)20(26)18(12-25)30-23/h4-7,9-10,18,20-22,25-29H,3,8,12H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of 2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 445.54 g/mol, XLogP of 1.05, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 143739290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).