CID 171042466

C6H16BrNO2S2+ — CID 171042466

IUPAC—
SMILESC[N+](C)(C)CCSS(C)(=O)=O.[Br]
InChIInChI=1S/C6H16NO2S2.Br/c1-7(2,3)5-6-10-11(4,8)9;/h5-6H2,1-4H3;/q+1;
InChIKeySXUUZOBBEVFGOS-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.23
Rot. Bonds4

About CID 171042466

CID 171042466 (PubChem CID 171042466) has the molecular formula C6H16BrNO2S2+ and a molecular weight of 278.24 g/mol.

Molecular Properties

Compound NameCID 171042466
PubChem CID171042466
Molecular FormulaC6H16BrNO2S2+
Molecular Weight278.24 g/mol
Exact Mass276.98
IUPAC Name—
SMILESC[N+](C)(C)CCSS(C)(=O)=O.[Br]
InChIInChI=1S/C6H16NO2S2.Br/c1-7(2,3)5-6-10-11(4,8)9;/h5-6H2,1-4H3;/q+1;
InChIKeySXUUZOBBEVFGOS-UHFFFAOYSA-N
XLogP1.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze CID 171042466 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-bis(methylsulfonylsulfanyl)ethane
CID 564320
triethyl(2-methylsulfonylsulfanylethyl)azanium bromide
CID 71752722
trimethyl(methylsulfonylsulfanylmethyl)azanium bromide
CID 46783192
triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide
CID 46783166
1-(2-methylsulfonylsulfanylethoxy)-2-[2-(2-methylsulfonylsulfanylethoxy)ethoxy]ethane
CID 5047788
trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide
CID 71752782
trihexyl(6-methylsulfonylsulfanylhexyl)azanium bromide
CID 57369205
1-methylsulfonylsulfanyldodecane
CID 3666466
1-methylsulfonylsulfanyldecane
CID 5225635
tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium
CID 4099917
3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine
CID 154701091
3-methylsulfonylsulfanylpropanoyl chloride
CID 169436267

Frequently Asked Questions

What is the IUPAC name of CID 171042466?
The IUPAC name of CID 171042466 (CID 171042466) is not available.
What is the SMILES notation for CID 171042466?
The canonical SMILES for CID 171042466 is C[N+](C)(C)CCSS(C)(=O)=O.[Br].
What is the InChIKey of CID 171042466?
The InChIKey is SXUUZOBBEVFGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16NO2S2.Br/c1-7(2,3)5-6-10-11(4,8)9;/h5-6H2,1-4H3;/q+1;.
What are the key properties of CID 171042466?
CID 171042466 has a molecular weight of 278.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171042466 is sourced from PubChem (CID 171042466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).