(3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone

C11H9FNOS2+ — CID 67691732

IUPAC(3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone
SMILESCS[n+]1ccsc1C(=O)c1cccc(F)c1
InChIInChI=1S/C11H9FNOS2/c1-15-13-5-6-16-11(13)10(14)8-3-2-4-9(12)7-8/h2-7H,1H3/q+1
InChIKeyBSTRXNNQPCOHAX-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.53
Rot. Bonds3

About (3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone

(3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone (PubChem CID 67691732) has the molecular formula C11H9FNOS2+ and a molecular weight of 254.33 g/mol. Its IUPAC name is (3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone
PubChem CID67691732
Molecular FormulaC11H9FNOS2+
Molecular Weight254.33 g/mol
Exact Mass254.01
IUPAC Name(3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone
SMILESCS[n+]1ccsc1C(=O)c1cccc(F)c1
InChIInChI=1S/C11H9FNOS2/c1-15-13-5-6-16-11(13)10(14)8-3-2-4-9(12)7-8/h2-7H,1H3/q+1
InChIKeyBSTRXNNQPCOHAX-UHFFFAOYSA-N
XLogP2.53
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone?
The IUPAC name of (3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone (CID 67691732) is (3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone.
What is the SMILES notation for (3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone?
The canonical SMILES for (3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone is CS[n+]1ccsc1C(=O)c1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone?
The InChIKey is BSTRXNNQPCOHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FNOS2/c1-15-13-5-6-16-11(13)10(14)8-3-2-4-9(12)7-8/h2-7H,1H3/q+1.
What are the key properties of (3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone?
(3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone has a molecular weight of 254.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-(3-methylsulfanyl-1,3-thiazol-3-ium-2-yl)methanone is sourced from PubChem (CID 67691732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).