2-ethenyl-3,6-dimethylbenzenethiol

C10H12S — CID 143494657

IUPAC2-ethenyl-3,6-dimethylbenzenethiol
SMILESC=Cc1c(C)ccc(C)c1S
InChIInChI=1S/C10H12S/c1-4-9-7(2)5-6-8(3)10(9)11/h4-6,11H,1H2,2-3H3
InChIKeyOTXBDEDBPCRHRW-UHFFFAOYSA-N
MW164.27 g/mol
LogP3.24
Rot. Bonds1

About 2-ethenyl-3,6-dimethylbenzenethiol

2-ethenyl-3,6-dimethylbenzenethiol (PubChem CID 143494657) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 2-ethenyl-3,6-dimethylbenzenethiol.

Molecular Properties

Compound Name2-ethenyl-3,6-dimethylbenzenethiol
PubChem CID143494657
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name2-ethenyl-3,6-dimethylbenzenethiol
SMILESC=Cc1c(C)ccc(C)c1S
InChIInChI=1S/C10H12S/c1-4-9-7(2)5-6-8(3)10(9)11/h4-6,11H,1H2,2-3H3
InChIKeyOTXBDEDBPCRHRW-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-ethenyl-3,6-dimethylbenzenethiol?
The IUPAC name of 2-ethenyl-3,6-dimethylbenzenethiol (CID 143494657) is 2-ethenyl-3,6-dimethylbenzenethiol.
What is the SMILES notation for 2-ethenyl-3,6-dimethylbenzenethiol?
The canonical SMILES for 2-ethenyl-3,6-dimethylbenzenethiol is C=Cc1c(C)ccc(C)c1S.
What is the InChIKey of 2-ethenyl-3,6-dimethylbenzenethiol?
The InChIKey is OTXBDEDBPCRHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S/c1-4-9-7(2)5-6-8(3)10(9)11/h4-6,11H,1H2,2-3H3.
What are the key properties of 2-ethenyl-3,6-dimethylbenzenethiol?
2-ethenyl-3,6-dimethylbenzenethiol has a molecular weight of 164.27 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3,6-dimethylbenzenethiol is sourced from PubChem (CID 143494657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).