3-methyl-4-(3-sulfanylprop-1-enyl)phenol

C10H12OS — CID 169454754

IUPAC3-methyl-4-(3-sulfanylprop-1-enyl)phenol
SMILESCc1cc(O)ccc1C=CCS
InChIInChI=1S/C10H12OS/c1-8-7-10(11)5-4-9(8)3-2-6-12/h2-5,7,11-12H,6H2,1H3
InChIKeyNBEUOTNJEKJICV-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.64
Rot. Bonds2

About 3-methyl-4-(3-sulfanylprop-1-enyl)phenol

3-methyl-4-(3-sulfanylprop-1-enyl)phenol (PubChem CID 169454754) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 3-methyl-4-(3-sulfanylprop-1-enyl)phenol.

Molecular Properties

Compound Name3-methyl-4-(3-sulfanylprop-1-enyl)phenol
PubChem CID169454754
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name3-methyl-4-(3-sulfanylprop-1-enyl)phenol
SMILESCc1cc(O)ccc1C=CCS
InChIInChI=1S/C10H12OS/c1-8-7-10(11)5-4-9(8)3-2-6-12/h2-5,7,11-12H,6H2,1H3
InChIKeyNBEUOTNJEKJICV-UHFFFAOYSA-N
XLogP2.64
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.64
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 3-methyl-4-(3-sulfanylprop-1-enyl)phenol?
The IUPAC name of 3-methyl-4-(3-sulfanylprop-1-enyl)phenol (CID 169454754) is 3-methyl-4-(3-sulfanylprop-1-enyl)phenol.
What is the SMILES notation for 3-methyl-4-(3-sulfanylprop-1-enyl)phenol?
The canonical SMILES for 3-methyl-4-(3-sulfanylprop-1-enyl)phenol is Cc1cc(O)ccc1C=CCS.
What is the InChIKey of 3-methyl-4-(3-sulfanylprop-1-enyl)phenol?
The InChIKey is NBEUOTNJEKJICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-8-7-10(11)5-4-9(8)3-2-6-12/h2-5,7,11-12H,6H2,1H3.
What are the key properties of 3-methyl-4-(3-sulfanylprop-1-enyl)phenol?
3-methyl-4-(3-sulfanylprop-1-enyl)phenol has a molecular weight of 180.27 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-sulfanylprop-1-enyl)phenol is sourced from PubChem (CID 169454754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).