2-ethyl-4-methyl-3-sulfanylphenol

C9H12OS — CID 167217471

IUPAC2-ethyl-4-methyl-3-sulfanylphenol
SMILESCCc1c(O)ccc(C)c1S
InChIInChI=1S/C9H12OS/c1-3-7-8(10)5-4-6(2)9(7)11/h4-5,10-11H,3H2,1-2H3
InChIKeyIJCVTYKHKXLWCX-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.55
Rot. Bonds1

About 2-ethyl-4-methyl-3-sulfanylphenol

2-ethyl-4-methyl-3-sulfanylphenol (PubChem CID 167217471) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-ethyl-4-methyl-3-sulfanylphenol.

Molecular Properties

Compound Name2-ethyl-4-methyl-3-sulfanylphenol
PubChem CID167217471
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name2-ethyl-4-methyl-3-sulfanylphenol
SMILESCCc1c(O)ccc(C)c1S
InChIInChI=1S/C9H12OS/c1-3-7-8(10)5-4-6(2)9(7)11/h4-5,10-11H,3H2,1-2H3
InChIKeyIJCVTYKHKXLWCX-UHFFFAOYSA-N
XLogP2.55
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.55
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-ethyl-4-methyl-3-sulfanylphenol?
The IUPAC name of 2-ethyl-4-methyl-3-sulfanylphenol (CID 167217471) is 2-ethyl-4-methyl-3-sulfanylphenol.
What is the SMILES notation for 2-ethyl-4-methyl-3-sulfanylphenol?
The canonical SMILES for 2-ethyl-4-methyl-3-sulfanylphenol is CCc1c(O)ccc(C)c1S.
What is the InChIKey of 2-ethyl-4-methyl-3-sulfanylphenol?
The InChIKey is IJCVTYKHKXLWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-3-7-8(10)5-4-6(2)9(7)11/h4-5,10-11H,3H2,1-2H3.
What are the key properties of 2-ethyl-4-methyl-3-sulfanylphenol?
2-ethyl-4-methyl-3-sulfanylphenol has a molecular weight of 168.26 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-3-sulfanylphenol is sourced from PubChem (CID 167217471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).