2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol

C12H14S — CID 56984915

IUPAC2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol
SMILESC=CC/C(C)=C/c1ccccc1S
InChIInChI=1S/C12H14S/c1-3-6-10(2)9-11-7-4-5-8-12(11)13/h3-5,7-9,13H,1,6H2,2H3/b10-9+
InChIKeyICBOVWOJQZJMFM-MDZDMXLPSA-N
MW190.31 g/mol
LogP3.95
Rot. Bonds3

About 2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol

2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol (PubChem CID 56984915) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol.

Molecular Properties

Compound Name2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol
PubChem CID56984915
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Name2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol
SMILESC=CC/C(C)=C/c1ccccc1S
InChIInChI=1S/C12H14S/c1-3-6-10(2)9-11-7-4-5-8-12(11)13/h3-5,7-9,13H,1,6H2,2H3/b10-9+
InChIKeyICBOVWOJQZJMFM-MDZDMXLPSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.95
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 2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol?
The IUPAC name of 2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol (CID 56984915) is 2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol.
What is the SMILES notation for 2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol?
The canonical SMILES for 2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol is C=CC/C(C)=C/c1ccccc1S.
What is the InChIKey of 2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol?
The InChIKey is ICBOVWOJQZJMFM-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H14S/c1-3-6-10(2)9-11-7-4-5-8-12(11)13/h3-5,7-9,13H,1,6H2,2H3/b10-9+.
What are the key properties of 2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol?
2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol has a molecular weight of 190.31 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-2-methylpenta-1,4-dienyl]benzenethiol is sourced from PubChem (CID 56984915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).