3-(4-methylpent-4-enyl)benzenethiol

C12H16S — CID 143165304

IUPAC3-(4-methylpent-4-enyl)benzenethiol
SMILESC=C(C)CCCc1cccc(S)c1
InChIInChI=1S/C12H16S/c1-10(2)5-3-6-11-7-4-8-12(13)9-11/h4,7-9,13H,1,3,5-6H2,2H3
InChIKeyIYQMTIGQDLANHF-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.87
Rot. Bonds4

About 3-(4-methylpent-4-enyl)benzenethiol

3-(4-methylpent-4-enyl)benzenethiol (PubChem CID 143165304) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 3-(4-methylpent-4-enyl)benzenethiol.

Molecular Properties

Compound Name3-(4-methylpent-4-enyl)benzenethiol
PubChem CID143165304
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name3-(4-methylpent-4-enyl)benzenethiol
SMILESC=C(C)CCCc1cccc(S)c1
InChIInChI=1S/C12H16S/c1-10(2)5-3-6-11-7-4-8-12(13)9-11/h4,7-9,13H,1,3,5-6H2,2H3
InChIKeyIYQMTIGQDLANHF-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpent-4-enyl)benzenethiol?
The IUPAC name of 3-(4-methylpent-4-enyl)benzenethiol (CID 143165304) is 3-(4-methylpent-4-enyl)benzenethiol.
What is the SMILES notation for 3-(4-methylpent-4-enyl)benzenethiol?
The canonical SMILES for 3-(4-methylpent-4-enyl)benzenethiol is C=C(C)CCCc1cccc(S)c1.
What is the InChIKey of 3-(4-methylpent-4-enyl)benzenethiol?
The InChIKey is IYQMTIGQDLANHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-10(2)5-3-6-11-7-4-8-12(13)9-11/h4,7-9,13H,1,3,5-6H2,2H3.
What are the key properties of 3-(4-methylpent-4-enyl)benzenethiol?
3-(4-methylpent-4-enyl)benzenethiol has a molecular weight of 192.33 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpent-4-enyl)benzenethiol is sourced from PubChem (CID 143165304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).