3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one

C10H12OS — CID 143237656

IUPAC3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one
SMILESC=C(SC1=CC=CCC1)C(C)=O
InChIInChI=1S/C10H12OS/c1-8(11)9(2)12-10-6-4-3-5-7-10/h3-4,6H,2,5,7H2,1H3
InChIKeyJURXFGRCJMIAEI-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.06
Rot. Bonds3

About 3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one

3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one (PubChem CID 143237656) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one
PubChem CID143237656
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one
SMILESC=C(SC1=CC=CCC1)C(C)=O
InChIInChI=1S/C10H12OS/c1-8(11)9(2)12-10-6-4-3-5-7-10/h3-4,6H,2,5,7H2,1H3
InChIKeyJURXFGRCJMIAEI-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one?
The IUPAC name of 3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one (CID 143237656) is 3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one is C=C(SC1=CC=CCC1)C(C)=O.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one?
The InChIKey is JURXFGRCJMIAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-8(11)9(2)12-10-6-4-3-5-7-10/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one?
3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one has a molecular weight of 180.27 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-one is sourced from PubChem (CID 143237656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).