N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide

C9H16BrNO3S — CID 83178660

IUPACN-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCC(CCBr)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16BrNO3S/c1-7(2-4-10)11-9(12)8-3-5-15(13,14)6-8/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyIBCGGPPGQLXFCX-UHFFFAOYSA-N
MW298.20 g/mol
LogP0.71
Rot. Bonds4

About N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide

N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 83178660) has the molecular formula C9H16BrNO3S and a molecular weight of 298.20 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID83178660
Molecular FormulaC9H16BrNO3S
Molecular Weight298.20 g/mol
Exact Mass297.00
IUPAC NameN-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCC(CCBr)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16BrNO3S/c1-7(2-4-10)11-9(12)8-3-5-15(13,14)6-8/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyIBCGGPPGQLXFCX-UHFFFAOYSA-N
XLogP0.71
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 134035787
1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide
CID 64996718
1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide
CID 64997033
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353310
N-[(2R)-1-hydroxybutan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 103919820
N-(2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 43418379
N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64907068
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
CID 102915000
N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 62867245
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiolane-3-carboxamide
CID 103862378
N-[1-(3-methylphenoxy)propan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 86828412
(2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039331

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide (CID 83178660) is N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide is CC(CCBr)NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is IBCGGPPGQLXFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3S/c1-7(2-4-10)11-9(12)8-3-5-15(13,14)6-8/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide?
N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 298.20 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 83178660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).