4-methyl-3-(2-methylprop-1-enyl)benzenethiol

C11H14S — CID 142833135

IUPAC4-methyl-3-(2-methylprop-1-enyl)benzenethiol
SMILESCC(C)=Cc1cc(S)ccc1C
InChIInChI=1S/C11H14S/c1-8(2)6-10-7-11(12)5-4-9(10)3/h4-7,12H,1-3H3
InChIKeyOKDGZGZMCJHKSU-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.71
Rot. Bonds1

About 4-methyl-3-(2-methylprop-1-enyl)benzenethiol

4-methyl-3-(2-methylprop-1-enyl)benzenethiol (PubChem CID 142833135) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 4-methyl-3-(2-methylprop-1-enyl)benzenethiol.

Molecular Properties

Compound Name4-methyl-3-(2-methylprop-1-enyl)benzenethiol
PubChem CID142833135
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name4-methyl-3-(2-methylprop-1-enyl)benzenethiol
SMILESCC(C)=Cc1cc(S)ccc1C
InChIInChI=1S/C11H14S/c1-8(2)6-10-7-11(12)5-4-9(10)3/h4-7,12H,1-3H3
InChIKeyOKDGZGZMCJHKSU-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.71
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 4-methyl-3-(2-methylprop-1-enyl)benzenethiol?
The IUPAC name of 4-methyl-3-(2-methylprop-1-enyl)benzenethiol (CID 142833135) is 4-methyl-3-(2-methylprop-1-enyl)benzenethiol.
What is the SMILES notation for 4-methyl-3-(2-methylprop-1-enyl)benzenethiol?
The canonical SMILES for 4-methyl-3-(2-methylprop-1-enyl)benzenethiol is CC(C)=Cc1cc(S)ccc1C.
What is the InChIKey of 4-methyl-3-(2-methylprop-1-enyl)benzenethiol?
The InChIKey is OKDGZGZMCJHKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-8(2)6-10-7-11(12)5-4-9(10)3/h4-7,12H,1-3H3.
What are the key properties of 4-methyl-3-(2-methylprop-1-enyl)benzenethiol?
4-methyl-3-(2-methylprop-1-enyl)benzenethiol has a molecular weight of 178.30 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylprop-1-enyl)benzenethiol is sourced from PubChem (CID 142833135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).