4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid

C12H15NO4S — CID 2777787

IUPAC4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C12H15NO4S/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-18(16,17)8-6-13/h1-4H,5-9H2,(H,14,15)
InChIKeyHMVAVIKQXATKEL-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.62
Rot. Bonds3

About 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid

4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid (PubChem CID 2777787) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid
PubChem CID2777787
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C12H15NO4S/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-18(16,17)8-6-13/h1-4H,5-9H2,(H,14,15)
InChIKeyHMVAVIKQXATKEL-UHFFFAOYSA-N
XLogP0.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2049608
4-(Piperidin-1-ylmethyl)benzoic acid
CID 1092975
4-Methyl-3-(thiomorpholine-4-sulfonyl)-benzoic acid
CID 655789
2-(2-Oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid
CID 5300042
4-(3-Benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid
CID 562753
4-(4-Methyl-1-piperazinylmethyl)benzoic acid
CID 4769782
4-(Piperidin-1-ylmethyl)benzoic acid hydrochloride
CID 44118480
4-[(Pentylsulfonylamino)methyl]benzoic acid
CID 44140122
Methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
4-[(2-Oxopiperidin-1-yl)methyl]benzoic acid
CID 23144382
4-(Thiomorpholin-4-ylmethyl)benzoic acid
CID 40465411
3-[1-(Isopropylsulfonyl)piperidin-3-yl]benzoic acid
CID 72873658

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid (CID 2777787) is 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The InChIKey is HMVAVIKQXATKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-18(16,17)8-6-13/h1-4H,5-9H2,(H,14,15).
What are the key properties of 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid is sourced from PubChem (CID 2777787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).