phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone

C10H7NOS2 — CID 22266960

IUPACphenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone
SMILESO=C(c1ccccc1)c1csc(=S)[nH]1
InChIInChI=1S/C10H7NOS2/c12-9(7-4-2-1-3-5-7)8-6-14-10(13)11-8/h1-6H,(H,11,13)
InChIKeyYWLANGHEWDGCHY-UHFFFAOYSA-N
MW221.31 g/mol
LogP3.04
Rot. Bonds2

About phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone

phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone (PubChem CID 22266960) has the molecular formula C10H7NOS2 and a molecular weight of 221.31 g/mol. Its IUPAC name is phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Namephenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone
PubChem CID22266960
Molecular FormulaC10H7NOS2
Molecular Weight221.31 g/mol
Exact Mass221.00
IUPAC Namephenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone
SMILESO=C(c1ccccc1)c1csc(=S)[nH]1
InChIInChI=1S/C10H7NOS2/c12-9(7-4-2-1-3-5-7)8-6-14-10(13)11-8/h1-6H,(H,11,13)
InChIKeyYWLANGHEWDGCHY-UHFFFAOYSA-N
XLogP3.04
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone?
The IUPAC name of phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone (CID 22266960) is phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone?
The canonical SMILES for phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone is O=C(c1ccccc1)c1csc(=S)[nH]1.
What is the InChIKey of phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone?
The InChIKey is YWLANGHEWDGCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS2/c12-9(7-4-2-1-3-5-7)8-6-14-10(13)11-8/h1-6H,(H,11,13).
What are the key properties of phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone?
phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone has a molecular weight of 221.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 22266960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).