(3E)-3-(thiophen-2-ylmethylidene)octan-2-one

C13H18OS — CID 25062085

IUPAC(3E)-3-(thiophen-2-ylmethylidene)octan-2-one
SMILESCCCCC/C(=C\c1cccs1)C(C)=O
InChIInChI=1S/C13H18OS/c1-3-4-5-7-12(11(2)14)10-13-8-6-9-15-13/h6,8-10H,3-5,7H2,1-2H3/b12-10+
InChIKeyMCSKSMFVXHRLPX-ZRDIBKRKSA-N
MW222.35 g/mol
LogP4.30
Rot. Bonds6

About (3E)-3-(thiophen-2-ylmethylidene)octan-2-one

(3E)-3-(thiophen-2-ylmethylidene)octan-2-one (PubChem CID 25062085) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (3E)-3-(thiophen-2-ylmethylidene)octan-2-one.

Molecular Properties

Compound Name(3E)-3-(thiophen-2-ylmethylidene)octan-2-one
PubChem CID25062085
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(3E)-3-(thiophen-2-ylmethylidene)octan-2-one
SMILESCCCCC/C(=C\c1cccs1)C(C)=O
InChIInChI=1S/C13H18OS/c1-3-4-5-7-12(11(2)14)10-13-8-6-9-15-13/h6,8-10H,3-5,7H2,1-2H3/b12-10+
InChIKeyMCSKSMFVXHRLPX-ZRDIBKRKSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(thiophen-2-ylmethylidene)octan-2-one?
The IUPAC name of (3E)-3-(thiophen-2-ylmethylidene)octan-2-one (CID 25062085) is (3E)-3-(thiophen-2-ylmethylidene)octan-2-one.
What is the SMILES notation for (3E)-3-(thiophen-2-ylmethylidene)octan-2-one?
The canonical SMILES for (3E)-3-(thiophen-2-ylmethylidene)octan-2-one is CCCCC/C(=C\c1cccs1)C(C)=O.
What is the InChIKey of (3E)-3-(thiophen-2-ylmethylidene)octan-2-one?
The InChIKey is MCSKSMFVXHRLPX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H18OS/c1-3-4-5-7-12(11(2)14)10-13-8-6-9-15-13/h6,8-10H,3-5,7H2,1-2H3/b12-10+.
What are the key properties of (3E)-3-(thiophen-2-ylmethylidene)octan-2-one?
(3E)-3-(thiophen-2-ylmethylidene)octan-2-one has a molecular weight of 222.35 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(thiophen-2-ylmethylidene)octan-2-one is sourced from PubChem (CID 25062085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).