4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one

C7H7NOS2 — CID 54283102

IUPAC4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1csc(=S)[nH]1
InChIInChI=1S/C7H7NOS2/c1-5(9)2-3-6-4-11-7(10)8-6/h2-4H,1H3,(H,8,10)
InChIKeyRSECFAOPTINVPK-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.41
Rot. Bonds2

About 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one

4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one (PubChem CID 54283102) has the molecular formula C7H7NOS2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one
PubChem CID54283102
Molecular FormulaC7H7NOS2
Molecular Weight185.27 g/mol
Exact Mass185.00
IUPAC Name4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1csc(=S)[nH]1
InChIInChI=1S/C7H7NOS2/c1-5(9)2-3-6-4-11-7(10)8-6/h2-4H,1H3,(H,8,10)
InChIKeyRSECFAOPTINVPK-UHFFFAOYSA-N
XLogP2.41
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one?
The IUPAC name of 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one (CID 54283102) is 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one.
What is the SMILES notation for 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one?
The canonical SMILES for 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one is CC(=O)C=Cc1csc(=S)[nH]1.
What is the InChIKey of 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one?
The InChIKey is RSECFAOPTINVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS2/c1-5(9)2-3-6-4-11-7(10)8-6/h2-4H,1H3,(H,8,10).
What are the key properties of 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one?
4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one has a molecular weight of 185.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)but-3-en-2-one is sourced from PubChem (CID 54283102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).