4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid

C12H15NO4S — CID 43342216

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H15NO4S/c1-9-8-10(12(14)15)2-3-11(9)13-4-6-18(16,17)7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyRDLFTTZQTDAULR-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.93
Rot. Bonds2

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid

4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid (PubChem CID 43342216) 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)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid
PubChem CID43342216
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H15NO4S/c1-9-8-10(12(14)15)2-3-11(9)13-4-6-18(16,17)7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyRDLFTTZQTDAULR-UHFFFAOYSA-N
XLogP0.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid
CID 79687571
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936206
lithium;3-methyl-4-morpholin-4-ylbenzoic acid;hydroxide
CID 159941307
[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol
CID 62121729
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
CID 16642520
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513
3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114537327
3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid
CID 79686617
(3S)-1-(4-carboxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076055
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 168513476

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid (CID 43342216) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid?
The InChIKey is RDLFTTZQTDAULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-8-10(12(14)15)2-3-11(9)13-4-6-18(16,17)7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid?
4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.93, 2 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)-3-methylbenzoic acid is sourced from PubChem (CID 43342216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).