1-thiophen-3-ylhex-5-en-2-one

C10H12OS — CID 105104599

IUPAC1-thiophen-3-ylhex-5-en-2-one
SMILESC=CCCC(=O)Cc1ccsc1
InChIInChI=1S/C10H12OS/c1-2-3-4-10(11)7-9-5-6-12-8-9/h2,5-6,8H,1,3-4,7H2
InChIKeyGJRMLUMJORPOPK-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.83
Rot. Bonds5

About 1-thiophen-3-ylhex-5-en-2-one

1-thiophen-3-ylhex-5-en-2-one (PubChem CID 105104599) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-thiophen-3-ylhex-5-en-2-one.

Molecular Properties

Compound Name1-thiophen-3-ylhex-5-en-2-one
PubChem CID105104599
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name1-thiophen-3-ylhex-5-en-2-one
SMILESC=CCCC(=O)Cc1ccsc1
InChIInChI=1S/C10H12OS/c1-2-3-4-10(11)7-9-5-6-12-8-9/h2,5-6,8H,1,3-4,7H2
InChIKeyGJRMLUMJORPOPK-UHFFFAOYSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-3-ylhex-5-en-2-one?
The IUPAC name of 1-thiophen-3-ylhex-5-en-2-one (CID 105104599) is 1-thiophen-3-ylhex-5-en-2-one.
What is the SMILES notation for 1-thiophen-3-ylhex-5-en-2-one?
The canonical SMILES for 1-thiophen-3-ylhex-5-en-2-one is C=CCCC(=O)Cc1ccsc1.
What is the InChIKey of 1-thiophen-3-ylhex-5-en-2-one?
The InChIKey is GJRMLUMJORPOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-2-3-4-10(11)7-9-5-6-12-8-9/h2,5-6,8H,1,3-4,7H2.
What are the key properties of 1-thiophen-3-ylhex-5-en-2-one?
1-thiophen-3-ylhex-5-en-2-one has a molecular weight of 180.27 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-3-ylhex-5-en-2-one is sourced from PubChem (CID 105104599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).