2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol

C14H14O2S — CID 10538397

IUPAC2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol
SMILESCc1ccc(SCc2c(O)cccc2O)cc1
InChIInChI=1S/C14H14O2S/c1-10-5-7-11(8-6-10)17-9-12-13(15)3-2-4-14(12)16/h2-8,15-16H,9H2,1H3
InChIKeyAJDLOAWMMJEBAU-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.70
Rot. Bonds3

About 2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol

2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol (PubChem CID 10538397) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol
PubChem CID10538397
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol
SMILESCc1ccc(SCc2c(O)cccc2O)cc1
InChIInChI=1S/C14H14O2S/c1-10-5-7-11(8-6-10)17-9-12-13(15)3-2-4-14(12)16/h2-8,15-16H,9H2,1H3
InChIKeyAJDLOAWMMJEBAU-UHFFFAOYSA-N
XLogP3.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzylsulfanyl-4-methylbenzene
CID 10940369
[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanamine
CID 43530260
2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol
CID 164682070
1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
CID 71336749
ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651
1-chloro-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 11701538
2-(hydroxymethyl)-3-methylphenol
CID 10997099
5-ethyl-4-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66065958
4-[(2-methylphenyl)methylsulfanyl]phenol
CID 60865685
3-(4-methylphenyl)sulfanylprop-1-en-2-amine
CID 143815010
4-(4-methylphenyl)sulfanylbutan-2-ol
CID 10352661
1-(2,6-difluorophenyl)-2-(4-methylphenyl)sulfanylethanone
CID 43802208

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol?
The IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol (CID 10538397) is 2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol?
The canonical SMILES for 2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol is Cc1ccc(SCc2c(O)cccc2O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol?
The InChIKey is AJDLOAWMMJEBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-10-5-7-11(8-6-10)17-9-12-13(15)3-2-4-14(12)16/h2-8,15-16H,9H2,1H3.
What are the key properties of 2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol?
2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol has a molecular weight of 246.33 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfanylmethyl]benzene-1,3-diol is sourced from PubChem (CID 10538397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).