3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid

C34H34BrClN2O12S3 — CID 158905814

IUPAC3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)Cl.Cc1c(S)cccc1C(=O)O.Cc1c(SC2CCC(=O)NC2=O)cccc1C(=O)O.O=C1CCC(Br)C(=O)N1
InChIInChI=1S/C13H13NO4S.C8H7ClO4S.C8H8O2S.C5H6BrNO2/c1-7-8(13(17)18)3-2-4-9(7)19-10-5-6-11(15)14-12(10)16;1-5-6(8(10)11)3-2-4-7(5)14(9,12)13;1-5-6(8(9)10)3-2-4-7(5)11;6-3-1-2-4(8)7-5(3)9/h2-4,10H,5-6H2,1H3,(H,17,18)(H,14,15,16);2-4H,1H3,(H,10,11);2-4,11H,1H3,(H,9,10);3H,1-2H2,(H,7,8,9)
InChIKeyJGALNDQQQQQPAW-UHFFFAOYSA-N
MW874.21 g/mol
LogP5.38
Rot. Bonds6

About 3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid

3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid (PubChem CID 158905814) has the molecular formula C34H34BrClN2O12S3 and a molecular weight of 874.21 g/mol. Its IUPAC name is 3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid
PubChem CID158905814
Molecular FormulaC34H34BrClN2O12S3
Molecular Weight874.21 g/mol
Exact Mass872.01
IUPAC Name3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)Cl.Cc1c(S)cccc1C(=O)O.Cc1c(SC2CCC(=O)NC2=O)cccc1C(=O)O.O=C1CCC(Br)C(=O)N1
InChIInChI=1S/C13H13NO4S.C8H7ClO4S.C8H8O2S.C5H6BrNO2/c1-7-8(13(17)18)3-2-4-9(7)19-10-5-6-11(15)14-12(10)16;1-5-6(8(10)11)3-2-4-7(5)14(9,12)13;1-5-6(8(9)10)3-2-4-7(5)11;6-3-1-2-4(8)7-5(3)9/h2-4,10H,5-6H2,1H3,(H,17,18)(H,14,15,16);2-4H,1H3,(H,10,11);2-4,11H,1H3,(H,9,10);3H,1-2H2,(H,7,8,9)
InChIKeyJGALNDQQQQQPAW-UHFFFAOYSA-N
XLogP5.38
TPSA238.38 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500874.21
LogP ≤ 55.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol
CID 160750202

Frequently Asked Questions

What is the IUPAC name of 3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid?
The IUPAC name of 3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid (CID 158905814) is 3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid.
What is the SMILES notation for 3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid?
The canonical SMILES for 3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)Cl.Cc1c(S)cccc1C(=O)O.Cc1c(SC2CCC(=O)NC2=O)cccc1C(=O)O.O=C1CCC(Br)C(=O)N1.
What is the InChIKey of 3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid?
The InChIKey is JGALNDQQQQQPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S.C8H7ClO4S.C8H8O2S.C5H6BrNO2/c1-7-8(13(17)18)3-2-4-9(7)19-10-5-6-11(15)14-12(10)16;1-5-6(8(10)11)3-2-4-7(5)14(9,12)13;1-5-6(8(9)10)3-2-4-7(5)11;6-3-1-2-4(8)7-5(3)9/h2-4,10H,5-6H2,1H3,(H,17,18)(H,14,15,16);2-4H,1H3,(H,10,11);2-4,11H,1H3,(H,9,10);3H,1-2H2,(H,7,8,9).
What are the key properties of 3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid?
3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid has a molecular weight of 874.21 g/mol, XLogP of 5.38, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopiperidine-2,6-dione;3-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid is sourced from PubChem (CID 158905814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).