5-ethenyl-2-methylbenzene-1,3-dithiol

C9H10S2 — CID 142177882

IUPAC5-ethenyl-2-methylbenzene-1,3-dithiol
SMILESC=Cc1cc(S)c(C)c(S)c1
InChIInChI=1S/C9H10S2/c1-3-7-4-8(10)6(2)9(11)5-7/h3-5,10-11H,1H2,2H3
InChIKeyHCQWIUDJCQPTHA-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.22
Rot. Bonds1

About 5-ethenyl-2-methylbenzene-1,3-dithiol

5-ethenyl-2-methylbenzene-1,3-dithiol (PubChem CID 142177882) has the molecular formula C9H10S2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 5-ethenyl-2-methylbenzene-1,3-dithiol.

Molecular Properties

Compound Name5-ethenyl-2-methylbenzene-1,3-dithiol
PubChem CID142177882
Molecular FormulaC9H10S2
Molecular Weight182.31 g/mol
Exact Mass182.02
IUPAC Name5-ethenyl-2-methylbenzene-1,3-dithiol
SMILESC=Cc1cc(S)c(C)c(S)c1
InChIInChI=1S/C9H10S2/c1-3-7-4-8(10)6(2)9(11)5-7/h3-5,10-11H,1H2,2H3
InChIKeyHCQWIUDJCQPTHA-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.22
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 5-ethenyl-2-methylbenzene-1,3-dithiol?
The IUPAC name of 5-ethenyl-2-methylbenzene-1,3-dithiol (CID 142177882) is 5-ethenyl-2-methylbenzene-1,3-dithiol.
What is the SMILES notation for 5-ethenyl-2-methylbenzene-1,3-dithiol?
The canonical SMILES for 5-ethenyl-2-methylbenzene-1,3-dithiol is C=Cc1cc(S)c(C)c(S)c1.
What is the InChIKey of 5-ethenyl-2-methylbenzene-1,3-dithiol?
The InChIKey is HCQWIUDJCQPTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S2/c1-3-7-4-8(10)6(2)9(11)5-7/h3-5,10-11H,1H2,2H3.
What are the key properties of 5-ethenyl-2-methylbenzene-1,3-dithiol?
5-ethenyl-2-methylbenzene-1,3-dithiol has a molecular weight of 182.31 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-methylbenzene-1,3-dithiol is sourced from PubChem (CID 142177882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).