(Z)-3,4-bis(sulfanyl)but-3-en-2-one

C4H6OS2 — CID 6914072

IUPAC(Z)-3,4-bis(sulfanyl)but-3-en-2-one
SMILESCC(=O)/C(S)=C/S
InChIInChI=1S/C4H6OS2/c1-3(5)4(7)2-6/h2,6-7H,1H3/b4-2-
InChIKeyYKWRZICAYLCXJW-RQOWECAXSA-N
MW134.22 g/mol
LogP1.28
Rot. Bonds1

About (Z)-3,4-bis(sulfanyl)but-3-en-2-one

(Z)-3,4-bis(sulfanyl)but-3-en-2-one (PubChem CID 6914072) has the molecular formula C4H6OS2 and a molecular weight of 134.22 g/mol. Its IUPAC name is (Z)-3,4-bis(sulfanyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3,4-bis(sulfanyl)but-3-en-2-one
PubChem CID6914072
Molecular FormulaC4H6OS2
Molecular Weight134.22 g/mol
Exact Mass133.99
IUPAC Name(Z)-3,4-bis(sulfanyl)but-3-en-2-one
SMILESCC(=O)/C(S)=C/S
InChIInChI=1S/C4H6OS2/c1-3(5)4(7)2-6/h2,6-7H,1H3/b4-2-
InChIKeyYKWRZICAYLCXJW-RQOWECAXSA-N
XLogP1.28
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3,4-bis(sulfanyl)but-3-en-2-one?
The IUPAC name of (Z)-3,4-bis(sulfanyl)but-3-en-2-one (CID 6914072) is (Z)-3,4-bis(sulfanyl)but-3-en-2-one.
What is the SMILES notation for (Z)-3,4-bis(sulfanyl)but-3-en-2-one?
The canonical SMILES for (Z)-3,4-bis(sulfanyl)but-3-en-2-one is CC(=O)/C(S)=C/S.
What is the InChIKey of (Z)-3,4-bis(sulfanyl)but-3-en-2-one?
The InChIKey is YKWRZICAYLCXJW-RQOWECAXSA-N. The full InChI is InChI=1S/C4H6OS2/c1-3(5)4(7)2-6/h2,6-7H,1H3/b4-2-.
What are the key properties of (Z)-3,4-bis(sulfanyl)but-3-en-2-one?
(Z)-3,4-bis(sulfanyl)but-3-en-2-one has a molecular weight of 134.22 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4-bis(sulfanyl)but-3-en-2-one is sourced from PubChem (CID 6914072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).