3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole

C17H14S — CID 138493789

IUPAC3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole
SMILESC=C/C=C\c1c(C)sc2cc3ccccc3cc12
InChIInChI=1S/C17H14S/c1-3-4-9-15-12(2)18-17-11-14-8-6-5-7-13(14)10-16(15)17/h3-11H,1H2,2H3/b9-4-
InChIKeyNMQHSCXNJSRYGR-WTKPLQERSA-N
MW250.37 g/mol
LogP5.56
Rot. Bonds2

About 3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole

3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole (PubChem CID 138493789) has the molecular formula C17H14S and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole
PubChem CID138493789
Molecular FormulaC17H14S
Molecular Weight250.37 g/mol
Exact Mass250.08
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole
SMILESC=C/C=C\c1c(C)sc2cc3ccccc3cc12
InChIInChI=1S/C17H14S/c1-3-4-9-15-12(2)18-17-11-14-8-6-5-7-13(14)10-16(15)17/h3-11H,1H2,2H3/b9-4-
InChIKeyNMQHSCXNJSRYGR-WTKPLQERSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.37
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole (CID 138493789) is 3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole is C=C/C=C\c1c(C)sc2cc3ccccc3cc12.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole?
The InChIKey is NMQHSCXNJSRYGR-WTKPLQERSA-N. The full InChI is InChI=1S/C17H14S/c1-3-4-9-15-12(2)18-17-11-14-8-6-5-7-13(14)10-16(15)17/h3-11H,1H2,2H3/b9-4-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole?
3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole has a molecular weight of 250.37 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole is sourced from PubChem (CID 138493789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).