3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine

C6H16BrNO2S2 — CID 89462708

IUPAC3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine
SMILESCN(C)C.O=S(O)(=S)CCCBr
InChIInChI=1S/C3H7BrO2S2.C3H9N/c4-2-1-3-8(5,6)7;1-4(2)3/h1-3H2,(H,5,6,7);1-3H3
InChIKeyINMSOOXWURJXLO-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.17
Rot. Bonds3

About 3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine

3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine (PubChem CID 89462708) has the molecular formula C6H16BrNO2S2 and a molecular weight of 278.24 g/mol. Its IUPAC name is 3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine.

Molecular Properties

Compound Name3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine
PubChem CID89462708
Molecular FormulaC6H16BrNO2S2
Molecular Weight278.24 g/mol
Exact Mass276.98
IUPAC Name3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine
SMILESCN(C)C.O=S(O)(=S)CCCBr
InChIInChI=1S/C3H7BrO2S2.C3H9N/c4-2-1-3-8(5,6)7;1-4(2)3/h1-3H2,(H,5,6,7);1-3H3
InChIKeyINMSOOXWURJXLO-UHFFFAOYSA-N
XLogP1.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.17
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

sodium 2-hydroxysulfonothioylethylazanide
CID 71469196
3-hydroxysulfonothioylpropyl acetate
CID 54132797
14-bromotetradecane-1-sulfonic acid
CID 176903761
N-(3-bromopropylsulfonyl)acetamide
CID 154090839
1-bromo-6-(dimethylsulfamoylamino)hexane
CID 107848878
1-hydroxysulfonothioyl-N,N-dimethylpropan-2-amine
CID 174505461
N-(3-bromopropyl)-N-methyl-2-methylsulfonylethanesulfonamide
CID 106441750
trimethylsilyl 3-bromopropane-1-sulfonate
CID 554689
sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine
CID 174796782
N-(3-bromopropyl)-N-butylmethanesulfonamide
CID 138921783
3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 174191027
N-(3-bromopropyl)-N,3-dimethylbutane-1-sulfonamide
CID 106441706

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine?
The IUPAC name of 3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine (CID 89462708) is 3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine.
What is the SMILES notation for 3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine?
The canonical SMILES for 3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine is CN(C)C.O=S(O)(=S)CCCBr.
What is the InChIKey of 3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine?
The InChIKey is INMSOOXWURJXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7BrO2S2.C3H9N/c4-2-1-3-8(5,6)7;1-4(2)3/h1-3H2,(H,5,6,7);1-3H3.
What are the key properties of 3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine?
3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine has a molecular weight of 278.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine is sourced from PubChem (CID 89462708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).