2-methyl-4-prop-2-ynylsulfanylphenol

C10H10OS — CID 91622675

IUPAC2-methyl-4-prop-2-ynylsulfanylphenol
SMILESC#CCSc1ccc(O)c(C)c1
InChIInChI=1S/C10H10OS/c1-3-6-12-9-4-5-10(11)8(2)7-9/h1,4-5,7,11H,6H2,2H3
InChIKeyGMUBHMKUAQTOBE-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.43
Rot. Bonds2

About 2-methyl-4-prop-2-ynylsulfanylphenol

2-methyl-4-prop-2-ynylsulfanylphenol (PubChem CID 91622675) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-methyl-4-prop-2-ynylsulfanylphenol.

Molecular Properties

Compound Name2-methyl-4-prop-2-ynylsulfanylphenol
PubChem CID91622675
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name2-methyl-4-prop-2-ynylsulfanylphenol
SMILESC#CCSc1ccc(O)c(C)c1
InChIInChI=1S/C10H10OS/c1-3-6-12-9-4-5-10(11)8(2)7-9/h1,4-5,7,11H,6H2,2H3
InChIKeyGMUBHMKUAQTOBE-UHFFFAOYSA-N
XLogP2.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-prop-2-ynylsulfanylphenol?
The IUPAC name of 2-methyl-4-prop-2-ynylsulfanylphenol (CID 91622675) is 2-methyl-4-prop-2-ynylsulfanylphenol.
What is the SMILES notation for 2-methyl-4-prop-2-ynylsulfanylphenol?
The canonical SMILES for 2-methyl-4-prop-2-ynylsulfanylphenol is C#CCSc1ccc(O)c(C)c1.
What is the InChIKey of 2-methyl-4-prop-2-ynylsulfanylphenol?
The InChIKey is GMUBHMKUAQTOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c1-3-6-12-9-4-5-10(11)8(2)7-9/h1,4-5,7,11H,6H2,2H3.
What are the key properties of 2-methyl-4-prop-2-ynylsulfanylphenol?
2-methyl-4-prop-2-ynylsulfanylphenol has a molecular weight of 178.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-prop-2-ynylsulfanylphenol is sourced from PubChem (CID 91622675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).