2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid

C12H14BrNO4S — CID 114083793

IUPAC2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1N1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H14BrNO4S/c13-9-3-1-4-10(11(9)12(15)16)14-5-2-7-19(17,18)8-6-14/h1,3-4H,2,5-8H2,(H,15,16)
InChIKeyYJPBMIJPXSFTHQ-UHFFFAOYSA-N
MW348.22 g/mol
LogP1.77
Rot. Bonds2

About 2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid

2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid (PubChem CID 114083793) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid
PubChem CID114083793
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1N1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H14BrNO4S/c13-9-3-1-4-10(11(9)12(15)16)14-5-2-7-19(17,18)8-6-14/h1,3-4H,2,5-8H2,(H,15,16)
InChIKeyYJPBMIJPXSFTHQ-UHFFFAOYSA-N
XLogP1.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid
CID 114888260
2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid
CID 114888271
2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 114888088
2-(azetidin-1-yl)-6-bromobenzenecarbothioamide
CID 130547148
(2-bromo-6-fluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 113251014
2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid
CID 114888036
2-methyl-6-piperidin-1-ylbenzoic acid
CID 79694992
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid
CID 114888297
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid
CID 114888082
2-bromo-6-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703891
2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid
CID 114888283
3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile
CID 114083443

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid?
The IUPAC name of 2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid (CID 114083793) is 2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid?
The canonical SMILES for 2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid is O=C(O)c1c(Br)cccc1N1CCCS(=O)(=O)CC1.
What is the InChIKey of 2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid?
The InChIKey is YJPBMIJPXSFTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c13-9-3-1-4-10(11(9)12(15)16)14-5-2-7-19(17,18)8-6-14/h1,3-4H,2,5-8H2,(H,15,16).
What are the key properties of 2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid?
2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid has a molecular weight of 348.22 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid is sourced from PubChem (CID 114083793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).