1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one

C6H7NOS2 — CID 23052277

IUPAC1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one
SMILESCCC(=O)n1ccsc1=S
InChIInChI=1S/C6H7NOS2/c1-2-5(8)7-3-4-10-6(7)9/h3-4H,2H2,1H3
InChIKeyBLEPXTPKGHWKOE-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.33
Rot. Bonds1

About 1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one

1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one (PubChem CID 23052277) has the molecular formula C6H7NOS2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one
PubChem CID23052277
Molecular FormulaC6H7NOS2
Molecular Weight173.26 g/mol
Exact Mass173.00
IUPAC Name1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one
SMILESCCC(=O)n1ccsc1=S
InChIInChI=1S/C6H7NOS2/c1-2-5(8)7-3-4-10-6(7)9/h3-4H,2H2,1H3
InChIKeyBLEPXTPKGHWKOE-UHFFFAOYSA-N
XLogP2.33
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one?
The IUPAC name of 1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one (CID 23052277) is 1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one?
The canonical SMILES for 1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one is CCC(=O)n1ccsc1=S.
What is the InChIKey of 1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one?
The InChIKey is BLEPXTPKGHWKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS2/c1-2-5(8)7-3-4-10-6(7)9/h3-4H,2H2,1H3.
What are the key properties of 1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one?
1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one has a molecular weight of 173.26 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-1,3-thiazol-3-yl)propan-1-one is sourced from PubChem (CID 23052277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).