2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol

C11H14OS2 — CID 18625101

IUPAC2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol
SMILESC=Cc1cccc(CSC(S)CO)c1
InChIInChI=1S/C11H14OS2/c1-2-9-4-3-5-10(6-9)8-14-11(13)7-12/h2-6,11-13H,1,7-8H2
InChIKeyJYPGTBAVKORZCA-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.81
Rot. Bonds5

About 2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol

2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol (PubChem CID 18625101) has the molecular formula C11H14OS2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol.

Molecular Properties

Compound Name2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol
PubChem CID18625101
Molecular FormulaC11H14OS2
Molecular Weight226.37 g/mol
Exact Mass226.05
IUPAC Name2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol
SMILESC=Cc1cccc(CSC(S)CO)c1
InChIInChI=1S/C11H14OS2/c1-2-9-4-3-5-10(6-9)8-14-11(13)7-12/h2-6,11-13H,1,7-8H2
InChIKeyJYPGTBAVKORZCA-UHFFFAOYSA-N
XLogP2.81
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol?
The IUPAC name of 2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol (CID 18625101) is 2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol.
What is the SMILES notation for 2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol?
The canonical SMILES for 2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol is C=Cc1cccc(CSC(S)CO)c1.
What is the InChIKey of 2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol?
The InChIKey is JYPGTBAVKORZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS2/c1-2-9-4-3-5-10(6-9)8-14-11(13)7-12/h2-6,11-13H,1,7-8H2.
What are the key properties of 2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol?
2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol has a molecular weight of 226.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethenylphenyl)methylsulfanyl]-2-sulfanylethanol is sourced from PubChem (CID 18625101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).