2-ethenyl-4-propan-2-ylbenzenethiol

C11H14S — CID 155112064

IUPAC2-ethenyl-4-propan-2-ylbenzenethiol
SMILESC=Cc1cc(C(C)C)ccc1S
InChIInChI=1S/C11H14S/c1-4-9-7-10(8(2)3)5-6-11(9)12/h4-8,12H,1H2,2-3H3
InChIKeyCFJVSDVYWNCFQT-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.74
Rot. Bonds2

About 2-ethenyl-4-propan-2-ylbenzenethiol

2-ethenyl-4-propan-2-ylbenzenethiol (PubChem CID 155112064) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 2-ethenyl-4-propan-2-ylbenzenethiol.

Molecular Properties

Compound Name2-ethenyl-4-propan-2-ylbenzenethiol
PubChem CID155112064
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name2-ethenyl-4-propan-2-ylbenzenethiol
SMILESC=Cc1cc(C(C)C)ccc1S
InChIInChI=1S/C11H14S/c1-4-9-7-10(8(2)3)5-6-11(9)12/h4-8,12H,1H2,2-3H3
InChIKeyCFJVSDVYWNCFQT-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.74
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-4-propan-2-ylbenzenethiol?
The IUPAC name of 2-ethenyl-4-propan-2-ylbenzenethiol (CID 155112064) is 2-ethenyl-4-propan-2-ylbenzenethiol.
What is the SMILES notation for 2-ethenyl-4-propan-2-ylbenzenethiol?
The canonical SMILES for 2-ethenyl-4-propan-2-ylbenzenethiol is C=Cc1cc(C(C)C)ccc1S.
What is the InChIKey of 2-ethenyl-4-propan-2-ylbenzenethiol?
The InChIKey is CFJVSDVYWNCFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-4-9-7-10(8(2)3)5-6-11(9)12/h4-8,12H,1H2,2-3H3.
What are the key properties of 2-ethenyl-4-propan-2-ylbenzenethiol?
2-ethenyl-4-propan-2-ylbenzenethiol has a molecular weight of 178.30 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-propan-2-ylbenzenethiol is sourced from PubChem (CID 155112064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).