2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid

C12H14BrNO4S — CID 154746789

IUPAC2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid
SMILESO=C(O)C(c1cccc(Br)c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H14BrNO4S/c13-10-3-1-2-9(8-10)11(12(15)16)14-4-6-19(17,18)7-5-14/h1-3,8,11H,4-7H2,(H,15,16)
InChIKeyRQXYOKJDDRNGEL-UHFFFAOYSA-N
MW348.22 g/mol
LogP1.31
Rot. Bonds3

About 2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid

2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid (PubChem CID 154746789) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid
PubChem CID154746789
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid
SMILESO=C(O)C(c1cccc(Br)c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H14BrNO4S/c13-10-3-1-2-9(8-10)11(12(15)16)14-4-6-19(17,18)7-5-14/h1-3,8,11H,4-7H2,(H,15,16)
InChIKeyRQXYOKJDDRNGEL-UHFFFAOYSA-N
XLogP1.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
CID 83979780
2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979771
methyl 2-(3-bromophenyl)-2-piperidin-1-ylacetate
CID 116860463
2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid
CID 136555576
2-(3-bromophenyl)-2-hydroxyacetic acid
CID 2757028
(2R)-2-amino-2-(3-bromophenyl)acetic acid
CID 7033009
3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid
CID 125152332
2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168695805
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
(2R)-2-(4-bromophenyl)-2-morpholin-4-ylacetic acid
CID 93297485
2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid
CID 79980420
2-piperidin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
CID 82093557

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid?
The IUPAC name of 2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid (CID 154746789) is 2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid is O=C(O)C(c1cccc(Br)c1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid?
The InChIKey is RQXYOKJDDRNGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c13-10-3-1-2-9(8-10)11(12(15)16)14-4-6-19(17,18)7-5-14/h1-3,8,11H,4-7H2,(H,15,16).
What are the key properties of 2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid?
2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid has a molecular weight of 348.22 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid is sourced from PubChem (CID 154746789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).