2,3-dimethyl-6-phenyl-5-sulfanylphenol

C14H14OS — CID 87447580

IUPAC2,3-dimethyl-6-phenyl-5-sulfanylphenol
SMILESCc1cc(S)c(-c2ccccc2)c(O)c1C
InChIInChI=1S/C14H14OS/c1-9-8-12(16)13(14(15)10(9)2)11-6-4-3-5-7-11/h3-8,15-16H,1-2H3
InChIKeyCAPHBGINCSJISJ-UHFFFAOYSA-N
MW230.33 g/mol
LogP3.96
Rot. Bonds1

About 2,3-dimethyl-6-phenyl-5-sulfanylphenol

2,3-dimethyl-6-phenyl-5-sulfanylphenol (PubChem CID 87447580) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is 2,3-dimethyl-6-phenyl-5-sulfanylphenol.

Molecular Properties

Compound Name2,3-dimethyl-6-phenyl-5-sulfanylphenol
PubChem CID87447580
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC Name2,3-dimethyl-6-phenyl-5-sulfanylphenol
SMILESCc1cc(S)c(-c2ccccc2)c(O)c1C
InChIInChI=1S/C14H14OS/c1-9-8-12(16)13(14(15)10(9)2)11-6-4-3-5-7-11/h3-8,15-16H,1-2H3
InChIKeyCAPHBGINCSJISJ-UHFFFAOYSA-N
XLogP3.96
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-phenyl-5-sulfanylphenol?
The IUPAC name of 2,3-dimethyl-6-phenyl-5-sulfanylphenol (CID 87447580) is 2,3-dimethyl-6-phenyl-5-sulfanylphenol.
What is the SMILES notation for 2,3-dimethyl-6-phenyl-5-sulfanylphenol?
The canonical SMILES for 2,3-dimethyl-6-phenyl-5-sulfanylphenol is Cc1cc(S)c(-c2ccccc2)c(O)c1C.
What is the InChIKey of 2,3-dimethyl-6-phenyl-5-sulfanylphenol?
The InChIKey is CAPHBGINCSJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS/c1-9-8-12(16)13(14(15)10(9)2)11-6-4-3-5-7-11/h3-8,15-16H,1-2H3.
What are the key properties of 2,3-dimethyl-6-phenyl-5-sulfanylphenol?
2,3-dimethyl-6-phenyl-5-sulfanylphenol has a molecular weight of 230.33 g/mol, XLogP of 3.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-phenyl-5-sulfanylphenol is sourced from PubChem (CID 87447580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).