N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide

C8H14BrNO3S — CID 64907068

IUPACN-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCCBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14BrNO3S/c9-3-1-4-10-8(11)7-2-5-14(12,13)6-7/h7H,1-6H2,(H,10,11)
InChIKeyFUYLPDYYLZETDQ-UHFFFAOYSA-N
MW284.18 g/mol
LogP0.32
Rot. Bonds4

About N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide

N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 64907068) has the molecular formula C8H14BrNO3S and a molecular weight of 284.18 g/mol. Its IUPAC name is N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID64907068
Molecular FormulaC8H14BrNO3S
Molecular Weight284.18 g/mol
Exact Mass282.99
IUPAC NameN-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCCBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14BrNO3S/c9-3-1-4-10-8(11)7-2-5-14(12,13)6-7/h7H,1-6H2,(H,10,11)
InChIKeyFUYLPDYYLZETDQ-UHFFFAOYSA-N
XLogP0.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 50.32
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

N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64904761
N-(3-bromopropyl)cyclopentanecarboxamide
CID 43133630
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiolane-3-carboxamide
CID 103862378
N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 83178660
N-[(1-hydroxycyclobutyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 115668925
N-[[1-(chloromethyl)cyclopropyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 115456020
N-[2-(2-methoxyethylamino)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 82994785
N-(2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 43418379
(3R)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 94119516
N-[[1-(chloromethyl)cyclopentyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 115363944
N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157738
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
CID 102915000

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide (CID 64907068) is N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide is O=C(NCCCBr)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is FUYLPDYYLZETDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO3S/c9-3-1-4-10-8(11)7-2-5-14(12,13)6-7/h7H,1-6H2,(H,10,11).
What are the key properties of N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide?
N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 284.18 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 64907068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).