5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide

C12H20BrNO3S — CID 165458218

IUPAC5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide
SMILESO=C(CCCCBr)NC1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C12H20BrNO3S/c13-6-2-1-3-12(15)14-9-7-10-4-5-11(8-9)18(10,16)17/h9-11H,1-8H2,(H,14,15)
InChIKeyANUKTFZJKHLXEL-UHFFFAOYSA-N
MW338.27 g/mol
LogP1.78
Rot. Bonds5

About 5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide

5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide (PubChem CID 165458218) has the molecular formula C12H20BrNO3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide.

Molecular Properties

Compound Name5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide
PubChem CID165458218
Molecular FormulaC12H20BrNO3S
Molecular Weight338.27 g/mol
Exact Mass337.03
IUPAC Name5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide
SMILESO=C(CCCCBr)NC1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C12H20BrNO3S/c13-6-2-1-3-12(15)14-9-7-10-4-5-11(8-9)18(10,16)17/h9-11H,1-8H2,(H,14,15)
InChIKeyANUKTFZJKHLXEL-UHFFFAOYSA-N
XLogP1.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(3-hydroxycyclobutyl)pentanamide
CID 107910240
N-(4-aminocyclohexyl)-5-bromopentanamide
CID 107909975
4-(5-bromopentanoylamino)cyclohexane-1-carboxamide
CID 107908592
5-bromo-N-[4-(trifluoromethyl)cyclohexyl]pentanamide
CID 114014776
N,N'-dicyclopropyldecanediamide
CID 4668836
methyl 6-(cyclopentylamino)-6-oxohexanoate
CID 162372122
5-bromo-N-(cyclobutylmethyl)pentanamide
CID 107907993
N-cyclohexyl-5-hydroxypentanamide
CID 11367641
5-chloro-N-cyclooctylpentanamide
CID 28733608
5-bromo-N-(2-oxooxolan-3-yl)pentanamide
CID 107907304
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
N-cyclobutylicosanamide
CID 10384249

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide?
The IUPAC name of 5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide (CID 165458218) is 5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide.
What is the SMILES notation for 5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide?
The canonical SMILES for 5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide is O=C(CCCCBr)NC1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide?
The InChIKey is ANUKTFZJKHLXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3S/c13-6-2-1-3-12(15)14-9-7-10-4-5-11(8-9)18(10,16)17/h9-11H,1-8H2,(H,14,15).
What are the key properties of 5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide?
5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide has a molecular weight of 338.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)pentanamide is sourced from PubChem (CID 165458218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).