2-methylphenol;3-prop-2-enylsulfanylprop-1-ene

C13H18OS — CID 174364592

IUPAC2-methylphenol;3-prop-2-enylsulfanylprop-1-ene
SMILESC=CCSCC=C.Cc1ccccc1O
InChIInChI=1S/C7H8O.C6H10S/c1-6-4-2-3-5-7(6)8;1-3-5-7-6-4-2/h2-5,8H,1H3;3-4H,1-2,5-6H2
InChIKeySHTGZCDAUCEYMV-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.79
Rot. Bonds4

About 2-methylphenol;3-prop-2-enylsulfanylprop-1-ene

2-methylphenol;3-prop-2-enylsulfanylprop-1-ene (PubChem CID 174364592) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 2-methylphenol;3-prop-2-enylsulfanylprop-1-ene.

Molecular Properties

Compound Name2-methylphenol;3-prop-2-enylsulfanylprop-1-ene
PubChem CID174364592
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name2-methylphenol;3-prop-2-enylsulfanylprop-1-ene
SMILESC=CCSCC=C.Cc1ccccc1O
InChIInChI=1S/C7H8O.C6H10S/c1-6-4-2-3-5-7(6)8;1-3-5-7-6-4-2/h2-5,8H,1H3;3-4H,1-2,5-6H2
InChIKeySHTGZCDAUCEYMV-UHFFFAOYSA-N
XLogP3.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylphenol;3-prop-2-enylsulfanylprop-1-ene?
The IUPAC name of 2-methylphenol;3-prop-2-enylsulfanylprop-1-ene (CID 174364592) is 2-methylphenol;3-prop-2-enylsulfanylprop-1-ene.
What is the SMILES notation for 2-methylphenol;3-prop-2-enylsulfanylprop-1-ene?
The canonical SMILES for 2-methylphenol;3-prop-2-enylsulfanylprop-1-ene is C=CCSCC=C.Cc1ccccc1O.
What is the InChIKey of 2-methylphenol;3-prop-2-enylsulfanylprop-1-ene?
The InChIKey is SHTGZCDAUCEYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C6H10S/c1-6-4-2-3-5-7(6)8;1-3-5-7-6-4-2/h2-5,8H,1H3;3-4H,1-2,5-6H2.
What are the key properties of 2-methylphenol;3-prop-2-enylsulfanylprop-1-ene?
2-methylphenol;3-prop-2-enylsulfanylprop-1-ene has a molecular weight of 222.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylphenol;3-prop-2-enylsulfanylprop-1-ene is sourced from PubChem (CID 174364592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).