(E)-4-sulfanylbut-3-en-2-one

C4H6OS — CID 88666921

IUPAC(E)-4-sulfanylbut-3-en-2-one
SMILESCC(=O)/C=C/S
InChIInChI=1S/C4H6OS/c1-4(5)2-3-6/h2-3,6H,1H3/b3-2+
InChIKeyDCTNTEZVSHSWKF-NSCUHMNNSA-N
MW102.16 g/mol
LogP1.02
Rot. Bonds1

About (E)-4-sulfanylbut-3-en-2-one

(E)-4-sulfanylbut-3-en-2-one (PubChem CID 88666921) has the molecular formula C4H6OS and a molecular weight of 102.16 g/mol. Its IUPAC name is (E)-4-sulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-sulfanylbut-3-en-2-one
PubChem CID88666921
Molecular FormulaC4H6OS
Molecular Weight102.16 g/mol
Exact Mass102.01
IUPAC Name(E)-4-sulfanylbut-3-en-2-one
SMILESCC(=O)/C=C/S
InChIInChI=1S/C4H6OS/c1-4(5)2-3-6/h2-3,6H,1H3/b3-2+
InChIKeyDCTNTEZVSHSWKF-NSCUHMNNSA-N
XLogP1.02
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4H-thiopyran-4-one
CID 136793
(E)-4-(pentafluoro-lambda6-sulfanyl)but-3-en-2-one
CID 101391808
(E)-4-methylsulfanyl-but-3-en-2-one
CID 12529760
3-Sulfanylbut-3-en-2-one
CID 14764245
4-Hydroxy-2H-thiopyran-2-thion
CID 21955997
Ethyl 3-oxo-1-butenyl sulfide
CID 71374963
Umznoogxhyzysj-snawjcmrsa-
CID 12529761
2-methylthio-4H-thiopyrane-4-one
CID 129646382
Bis(acetylvinyl) sulfide
CID 129704369
trans-Thiovinyl ketone
CID 129783657
3-Buten-2-one, 4-(methylthio)-
CID 12091240
[(E)-3-oxobut-1-enyl] thiocyanate
CID 19374711

Frequently Asked Questions

What is the IUPAC name of (E)-4-sulfanylbut-3-en-2-one?
The IUPAC name of (E)-4-sulfanylbut-3-en-2-one (CID 88666921) is (E)-4-sulfanylbut-3-en-2-one.
What is the SMILES notation for (E)-4-sulfanylbut-3-en-2-one?
The canonical SMILES for (E)-4-sulfanylbut-3-en-2-one is CC(=O)/C=C/S.
What is the InChIKey of (E)-4-sulfanylbut-3-en-2-one?
The InChIKey is DCTNTEZVSHSWKF-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H6OS/c1-4(5)2-3-6/h2-3,6H,1H3/b3-2+.
What are the key properties of (E)-4-sulfanylbut-3-en-2-one?
(E)-4-sulfanylbut-3-en-2-one has a molecular weight of 102.16 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-sulfanylbut-3-en-2-one is sourced from PubChem (CID 88666921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).