(3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid

C11H10FNO2S — CID 40800645

IUPAC(3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid
SMILESO=C(O)[C@H]1CSCC(c2ccc(F)cc2)=N1
InChIInChI=1S/C11H10FNO2S/c12-8-3-1-7(2-4-8)9-5-16-6-10(13-9)11(14)15/h1-4,10H,5-6H2,(H,14,15)/t10-/m1/s1
InChIKeyMFWDMTMCKPRRDU-SNVBAGLBSA-N
MW239.27 g/mol
LogP1.81
Rot. Bonds2

About (3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid

(3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid (PubChem CID 40800645) has the molecular formula C11H10FNO2S and a molecular weight of 239.27 g/mol. Its IUPAC name is (3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid
PubChem CID40800645
Molecular FormulaC11H10FNO2S
Molecular Weight239.27 g/mol
Exact Mass239.04
IUPAC Name(3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid
SMILESO=C(O)[C@H]1CSCC(c2ccc(F)cc2)=N1
InChIInChI=1S/C11H10FNO2S/c12-8-3-1-7(2-4-8)9-5-16-6-10(13-9)11(14)15/h1-4,10H,5-6H2,(H,14,15)/t10-/m1/s1
InChIKeyMFWDMTMCKPRRDU-SNVBAGLBSA-N
XLogP1.81
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid?
The IUPAC name of (3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid (CID 40800645) is (3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid.
What is the SMILES notation for (3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid?
The canonical SMILES for (3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid is O=C(O)[C@H]1CSCC(c2ccc(F)cc2)=N1.
What is the InChIKey of (3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid?
The InChIKey is MFWDMTMCKPRRDU-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10FNO2S/c12-8-3-1-7(2-4-8)9-5-16-6-10(13-9)11(14)15/h1-4,10H,5-6H2,(H,14,15)/t10-/m1/s1.
What are the key properties of (3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid?
(3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid is sourced from PubChem (CID 40800645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).