4-methylbenzenethiol;phenol

C13H14OS — CID 174799239

IUPAC4-methylbenzenethiol;phenol
SMILESCc1ccc(S)cc1.Oc1ccccc1
InChIInChI=1S/C7H8S.C6H6O/c1-6-2-4-7(8)5-3-6;7-6-4-2-1-3-5-6/h2-5,8H,1H3;1-5,7H
InChIKeyIUWLJUGIFNISGY-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.68
Rot. Bonds

About 4-methylbenzenethiol;phenol

4-methylbenzenethiol;phenol (PubChem CID 174799239) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-methylbenzenethiol;phenol.

Molecular Properties

Compound Name4-methylbenzenethiol;phenol
PubChem CID174799239
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name4-methylbenzenethiol;phenol
SMILESCc1ccc(S)cc1.Oc1ccccc1
InChIInChI=1S/C7H8S.C6H6O/c1-6-2-4-7(8)5-3-6;7-6-4-2-1-3-5-6/h2-5,8H,1H3;1-5,7H
InChIKeyIUWLJUGIFNISGY-UHFFFAOYSA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.68
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 4-methylbenzenethiol;phenol?
The IUPAC name of 4-methylbenzenethiol;phenol (CID 174799239) is 4-methylbenzenethiol;phenol.
What is the SMILES notation for 4-methylbenzenethiol;phenol?
The canonical SMILES for 4-methylbenzenethiol;phenol is Cc1ccc(S)cc1.Oc1ccccc1.
What is the InChIKey of 4-methylbenzenethiol;phenol?
The InChIKey is IUWLJUGIFNISGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S.C6H6O/c1-6-2-4-7(8)5-3-6;7-6-4-2-1-3-5-6/h2-5,8H,1H3;1-5,7H.
What are the key properties of 4-methylbenzenethiol;phenol?
4-methylbenzenethiol;phenol has a molecular weight of 218.32 g/mol, XLogP of 3.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenethiol;phenol is sourced from PubChem (CID 174799239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).