(E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one

C12H10OS2 — CID 46859110

IUPAC(E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one
SMILESO=C(C=C1SCS1)/C=C/c1ccccc1
InChIInChI=1S/C12H10OS2/c13-11(8-12-14-9-15-12)7-6-10-4-2-1-3-5-10/h1-8H,9H2/b7-6+
InChIKeySOXDZRSELQWJBE-VOTSOKGWSA-N
MW234.35 g/mol
LogP3.55
Rot. Bonds3

About (E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one

(E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one (PubChem CID 46859110) has the molecular formula C12H10OS2 and a molecular weight of 234.35 g/mol. Its IUPAC name is (E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one
PubChem CID46859110
Molecular FormulaC12H10OS2
Molecular Weight234.35 g/mol
Exact Mass234.02
IUPAC Name(E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one
SMILESO=C(C=C1SCS1)/C=C/c1ccccc1
InChIInChI=1S/C12H10OS2/c13-11(8-12-14-9-15-12)7-6-10-4-2-1-3-5-10/h1-8H,9H2/b7-6+
InChIKeySOXDZRSELQWJBE-VOTSOKGWSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one
CID 102321514
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
(4Z)-4-[(E)-2-oxo-4-phenylbut-3-enylidene]azetidin-2-one
CID 11830779
(1Z,4E)-1-hydroxy-5-phenylpenta-1,4-dien-3-one
CID 12748773
(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
CID 14270149
(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one (CID 46859110) is (E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one is O=C(C=C1SCS1)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one?
The InChIKey is SOXDZRSELQWJBE-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H10OS2/c13-11(8-12-14-9-15-12)7-6-10-4-2-1-3-5-10/h1-8H,9H2/b7-6+.
What are the key properties of (E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one?
(E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one has a molecular weight of 234.35 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one is sourced from PubChem (CID 46859110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).