4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid

C11H13NO3S — CID 55150925

IUPAC4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCS(=O)CC2)cc1
InChIInChI=1S/C11H13NO3S/c13-11(14)9-1-3-10(4-2-9)12-5-7-16(15)8-6-12/h1-4H,5-8H2,(H,13,14)
InChIKeySBTTUUJDOIQDHB-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.95
Rot. Bonds2

About 4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid

4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid (PubChem CID 55150925) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
PubChem CID55150925
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCS(=O)CC2)cc1
InChIInChI=1S/C11H13NO3S/c13-11(14)9-1-3-10(4-2-9)12-5-7-16(15)8-6-12/h1-4H,5-8H2,(H,13,14)
InChIKeySBTTUUJDOIQDHB-UHFFFAOYSA-N
XLogP0.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(4,4-dimethylpiperidin-1-yl)benzoic acid
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4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid
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N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
CID 54977464
4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid
CID 129101829
[4-(aziridin-1-yl)phenyl]-phenylmethanone
CID 102156745
4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid?
The IUPAC name of 4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid (CID 55150925) is 4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid.
What is the SMILES notation for 4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid?
The canonical SMILES for 4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid is O=C(O)c1ccc(N2CCS(=O)CC2)cc1.
What is the InChIKey of 4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid?
The InChIKey is SBTTUUJDOIQDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c13-11(14)9-1-3-10(4-2-9)12-5-7-16(15)8-6-12/h1-4H,5-8H2,(H,13,14).
What are the key properties of 4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid?
4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid has a molecular weight of 239.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid is sourced from PubChem (CID 55150925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).