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

C31H33BrN2O8S3 — CID 160750202

IUPAC3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol
SMILESO=C(O)c1cccc(S)c1.O=C1CCC(Br)C(=O)N1.O=C1CCC(Sc2cccc(CO)c2)C(=O)N1.OCc1cccc(S)c1
InChIInChI=1S/C12H13NO3S.C7H6O2S.C7H8OS.C5H6BrNO2/c14-7-8-2-1-3-9(6-8)17-10-4-5-11(15)13-12(10)16;8-7(9)5-2-1-3-6(10)4-5;8-5-6-2-1-3-7(9)4-6;6-3-1-2-4(8)7-5(3)9/h1-3,6,10,14H,4-5,7H2,(H,13,15,16);1-4,10H,(H,8,9);1-4,8-9H,5H2;3H,1-2H2,(H,7,8,9)
InChIKeyRWSGAYHTFXBFDV-UHFFFAOYSA-N
MW737.72 g/mol
LogP4.40
Rot. Bonds5

About 3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol

3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol (PubChem CID 160750202) has the molecular formula C31H33BrN2O8S3 and a molecular weight of 737.72 g/mol. Its IUPAC name is 3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol.

Molecular Properties

Compound Name3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol
PubChem CID160750202
Molecular FormulaC31H33BrN2O8S3
Molecular Weight737.72 g/mol
Exact Mass736.06
IUPAC Name3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol
SMILESO=C(O)c1cccc(S)c1.O=C1CCC(Br)C(=O)N1.O=C1CCC(Sc2cccc(CO)c2)C(=O)N1.OCc1cccc(S)c1
InChIInChI=1S/C12H13NO3S.C7H6O2S.C7H8OS.C5H6BrNO2/c14-7-8-2-1-3-9(6-8)17-10-4-5-11(15)13-12(10)16;8-7(9)5-2-1-3-6(10)4-5;8-5-6-2-1-3-7(9)4-6;6-3-1-2-4(8)7-5(3)9/h1-3,6,10,14H,4-5,7H2,(H,13,15,16);1-4,10H,(H,8,9);1-4,8-9H,5H2;3H,1-2H2,(H,7,8,9)
InChIKeyRWSGAYHTFXBFDV-UHFFFAOYSA-N
XLogP4.40
TPSA170.10 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.72
LogP ≤ 54.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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-chlorosulfonyl-2-methylbenzoic acid;3-(2,6-dioxopiperidin-3-yl)sulfanyl-2-methylbenzoic acid;2-methyl-3-sulfanylbenzoic acid
CID 158905814

Frequently Asked Questions

What is the IUPAC name of 3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol?
The IUPAC name of 3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol (CID 160750202) is 3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol.
What is the SMILES notation for 3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol?
The canonical SMILES for 3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol is O=C(O)c1cccc(S)c1.O=C1CCC(Br)C(=O)N1.O=C1CCC(Sc2cccc(CO)c2)C(=O)N1.OCc1cccc(S)c1.
What is the InChIKey of 3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol?
The InChIKey is RWSGAYHTFXBFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S.C7H6O2S.C7H8OS.C5H6BrNO2/c14-7-8-2-1-3-9(6-8)17-10-4-5-11(15)13-12(10)16;8-7(9)5-2-1-3-6(10)4-5;8-5-6-2-1-3-7(9)4-6;6-3-1-2-4(8)7-5(3)9/h1-3,6,10,14H,4-5,7H2,(H,13,15,16);1-4,10H,(H,8,9);1-4,8-9H,5H2;3H,1-2H2,(H,7,8,9).
What are the key properties of 3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol?
3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol has a molecular weight of 737.72 g/mol, XLogP of 4.40, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol is sourced from PubChem (CID 160750202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).