N-(3-bromopropyl)propane-2-sulfinamide

C6H14BrNOS — CID 131072451

IUPACN-(3-bromopropyl)propane-2-sulfinamide
SMILESCC(C)S(=O)NCCCBr
InChIInChI=1S/C6H14BrNOS/c1-6(2)10(9)8-5-3-4-7/h6,8H,3-5H2,1-2H3
InChIKeyMZVIAQZNMDZCEW-UHFFFAOYSA-N
MW228.15 g/mol
LogP1.43
Rot. Bonds5

About N-(3-bromopropyl)propane-2-sulfinamide

N-(3-bromopropyl)propane-2-sulfinamide (PubChem CID 131072451) has the molecular formula C6H14BrNOS and a molecular weight of 228.15 g/mol. Its IUPAC name is N-(3-bromopropyl)propane-2-sulfinamide.

Molecular Properties

Compound NameN-(3-bromopropyl)propane-2-sulfinamide
PubChem CID131072451
Molecular FormulaC6H14BrNOS
Molecular Weight228.15 g/mol
Exact Mass227.00
IUPAC NameN-(3-bromopropyl)propane-2-sulfinamide
SMILESCC(C)S(=O)NCCCBr
InChIInChI=1S/C6H14BrNOS/c1-6(2)10(9)8-5-3-4-7/h6,8H,3-5H2,1-2H3
InChIKeyMZVIAQZNMDZCEW-UHFFFAOYSA-N
XLogP1.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.15
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)propane-2-sulfinamide?
The IUPAC name of N-(3-bromopropyl)propane-2-sulfinamide (CID 131072451) is N-(3-bromopropyl)propane-2-sulfinamide.
What is the SMILES notation for N-(3-bromopropyl)propane-2-sulfinamide?
The canonical SMILES for N-(3-bromopropyl)propane-2-sulfinamide is CC(C)S(=O)NCCCBr.
What is the InChIKey of N-(3-bromopropyl)propane-2-sulfinamide?
The InChIKey is MZVIAQZNMDZCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BrNOS/c1-6(2)10(9)8-5-3-4-7/h6,8H,3-5H2,1-2H3.
What are the key properties of N-(3-bromopropyl)propane-2-sulfinamide?
N-(3-bromopropyl)propane-2-sulfinamide has a molecular weight of 228.15 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)propane-2-sulfinamide is sourced from PubChem (CID 131072451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).