3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane

C17H22S2 — CID 144583088

IUPAC3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane
SMILESC=C/C=C\c1c(S)sc2c(CC)cccc12.CCC
InChIInChI=1S/C14H14S2.C3H8/c1-3-5-8-12-11-9-6-7-10(4-2)13(11)16-14(12)15;1-3-2/h3,5-9,15H,1,4H2,2H3;3H2,1-2H3/b8-5-;
InChIKeyAFOFJGKRAVTFHW-HGKIGUAWSA-N
MW290.50 g/mol
LogP6.37
Rot. Bonds3

About 3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane

3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane (PubChem CID 144583088) has the molecular formula C17H22S2 and a molecular weight of 290.50 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane
PubChem CID144583088
Molecular FormulaC17H22S2
Molecular Weight290.50 g/mol
Exact Mass290.12
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane
SMILESC=C/C=C\c1c(S)sc2c(CC)cccc12.CCC
InChIInChI=1S/C14H14S2.C3H8/c1-3-5-8-12-11-9-6-7-10(4-2)13(11)16-14(12)15;1-3-2/h3,5-9,15H,1,4H2,2H3;3H2,1-2H3/b8-5-;
InChIKeyAFOFJGKRAVTFHW-HGKIGUAWSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.50
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane (CID 144583088) is 3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane is C=C/C=C\c1c(S)sc2c(CC)cccc12.CCC.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane?
The InChIKey is AFOFJGKRAVTFHW-HGKIGUAWSA-N. The full InChI is InChI=1S/C14H14S2.C3H8/c1-3-5-8-12-11-9-6-7-10(4-2)13(11)16-14(12)15;1-3-2/h3,5-9,15H,1,4H2,2H3;3H2,1-2H3/b8-5-;.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane?
3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane has a molecular weight of 290.50 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane is sourced from PubChem (CID 144583088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).