[dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol

C16H18O4S — CID 150288864

IUPAC[dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol
SMILESCc1cccc(C(O)(O)SC(O)(O)c2cccc(C)c2)c1
InChIInChI=1S/C16H18O4S/c1-11-5-3-7-13(9-11)15(17,18)21-16(19,20)14-8-4-6-12(2)10-14/h3-10,17-20H,1-2H3
InChIKeyGHDSIBICHRJPGC-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.93
Rot. Bonds4

About [dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol

[dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol (PubChem CID 150288864) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is [dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol.

Molecular Properties

Compound Name[dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol
PubChem CID150288864
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name[dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol
SMILESCc1cccc(C(O)(O)SC(O)(O)c2cccc(C)c2)c1
InChIInChI=1S/C16H18O4S/c1-11-5-3-7-13(9-11)15(17,18)21-16(19,20)14-8-4-6-12(2)10-14/h3-10,17-20H,1-2H3
InChIKeyGHDSIBICHRJPGC-UHFFFAOYSA-N
XLogP1.93
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(3-methylphenyl)-2,2-diphenylethane-1,2-diol
CID 18615291
(2R)-2-(3-methylphenyl)propane-1,2-diol
CID 56926487
(1S)-1-cyclopropyl-1-(3-methylphenyl)ethanol
CID 93311992
(2R)-2-(3-methylphenyl)pentan-2-ol
CID 93299051
1-(3-methylphenyl)ethane-1,1-diamine
CID 70165024
1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene
CID 163492269
2,2-diamino-2-(3-methylphenyl)ethanol
CID 174833042
2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol
CID 91050796
ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol
CID 144517532
1,2-bis(3-methylphenyl)propan-2-ol
CID 60798209
methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
1-(3,5-difluorophenyl)-1-(3-methylphenyl)ethanol
CID 62786600

Frequently Asked Questions

What is the IUPAC name of [dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol?
The IUPAC name of [dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol (CID 150288864) is [dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol.
What is the SMILES notation for [dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol?
The canonical SMILES for [dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol is Cc1cccc(C(O)(O)SC(O)(O)c2cccc(C)c2)c1.
What is the InChIKey of [dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol?
The InChIKey is GHDSIBICHRJPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-11-5-3-7-13(9-11)15(17,18)21-16(19,20)14-8-4-6-12(2)10-14/h3-10,17-20H,1-2H3.
What are the key properties of [dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol?
[dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol has a molecular weight of 306.38 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol is sourced from PubChem (CID 150288864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).