2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid

C14H19NO5S — CID 63068279

IUPAC2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C14H19NO5S/c16-14(17)12-4-1-2-5-13(12)20-9-3-6-15-7-10-21(18,19)11-8-15/h1-2,4-5H,3,6-11H2,(H,16,17)
InChIKeyCXBLFHXQYMBYTB-UHFFFAOYSA-N
MW313.37 g/mol
LogP0.88
Rot. Bonds6

About 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid

2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid (PubChem CID 63068279) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid
PubChem CID63068279
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C14H19NO5S/c16-14(17)12-4-1-2-5-13(12)20-9-3-6-15-7-10-21(18,19)11-8-15/h1-2,4-5H,3,6-11H2,(H,16,17)
InChIKeyCXBLFHXQYMBYTB-UHFFFAOYSA-N
XLogP0.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline
CID 43581114
2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid
CID 26582010
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid
CID 170219322
2-(2-thiomorpholin-4-ylethoxy)benzoic acid
CID 43532595
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone
CID 167050597
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 55134744
2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 22682087

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid?
The IUPAC name of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid (CID 63068279) is 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid.
What is the SMILES notation for 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid?
The canonical SMILES for 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid is O=C(O)c1ccccc1OCCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid?
The InChIKey is CXBLFHXQYMBYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c16-14(17)12-4-1-2-5-13(12)20-9-3-6-15-7-10-21(18,19)11-8-15/h1-2,4-5H,3,6-11H2,(H,16,17).
What are the key properties of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid?
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid has a molecular weight of 313.37 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid is sourced from PubChem (CID 63068279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).