(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone

C10H16BrNO3S — CID 80659982

IUPAC(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCCC(Br)C1
InChIInChI=1S/C10H16BrNO3S/c11-9-2-1-4-12(6-9)10(13)8-3-5-16(14,15)7-8/h8-9H,1-7H2
InChIKeyDIYIGNDSUMHFTP-UHFFFAOYSA-N
MW310.21 g/mol
LogP0.81
Rot. Bonds1

About (3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone

(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 80659982) has the molecular formula C10H16BrNO3S and a molecular weight of 310.21 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
PubChem CID80659982
Molecular FormulaC10H16BrNO3S
Molecular Weight310.21 g/mol
Exact Mass309.00
IUPAC Name(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCCC(Br)C1
InChIInChI=1S/C10H16BrNO3S/c11-9-2-1-4-12(6-9)10(13)8-3-5-16(14,15)7-8/h8-9H,1-7H2
InChIKeyDIYIGNDSUMHFTP-UHFFFAOYSA-N
XLogP0.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-aminopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 61295519
[(3R)-3-(dimethylamino)piperidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 100672566
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
(1,1-dioxothiolan-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029559
(1,1-dioxothian-4-yl)-piperidin-1-ylmethanone
CID 110848852
2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813636
(1,1-dioxothiolan-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62372380
3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid
CID 81042258
[(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone
CID 100619159
[(3R)-1,1-dioxothiolan-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761323
1-(1,1-dioxothiolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355636
[2-(bromomethyl)morpholin-4-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 81210830

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone (CID 80659982) is (3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CCCC(Br)C1.
What is the InChIKey of (3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is DIYIGNDSUMHFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO3S/c11-9-2-1-4-12(6-9)10(13)8-3-5-16(14,15)7-8/h8-9H,1-7H2.
What are the key properties of (3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone?
(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 310.21 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 80659982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).