CID 169428164

C3H8BO2S — CID 169428164

IUPAC—
SMILESCCS(C)(=O)=O.[B]
InChIInChI=1S/C3H8O2S.B/c1-3-6(2,4)5;/h3H2,1-2H3;
InChIKeyBLABHJQTKSSGJQ-UHFFFAOYSA-N
MW118.97 g/mol
LogP-0.33
Rot. Bonds1

About CID 169428164

CID 169428164 (PubChem CID 169428164) has the molecular formula C3H8BO2S and a molecular weight of 118.97 g/mol.

Molecular Properties

Compound NameCID 169428164
PubChem CID169428164
Molecular FormulaC3H8BO2S
Molecular Weight118.97 g/mol
Exact Mass119.03
IUPAC Name—
SMILESCCS(C)(=O)=O.[B]
InChIInChI=1S/C3H8O2S.B/c1-3-6(2,4)5;/h3H2,1-2H3;
InChIKeyBLABHJQTKSSGJQ-UHFFFAOYSA-N
XLogP-0.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.97
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 169428164 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

butan-2-one;ethane;1-methylsulfonylethane;propane
CID 159716961
methanesulfonamide;propane
CID 158760342
ethyl methanesulfonate;hydrofluoride
CID 174826290
1-[methyl(methylsulfonylmethyl)phosphoryl]oxyethane
CID 118667786
lithium;hydride;methanesulfonyl fluoride
CID 175576597
dimethyl(methylsulfonylmethyl)phosphane
CID 155634072
heptane;methylsulfonylmethane
CID 176706405
1-methylsulfonylnonane
CID 19089493
ethyl-iodo-dimethyl-λ4-sulfane
CID 12539936
N,N-diethyl-2-methylsulfonylethanamine
CID 11435289
CID 175068530
CID 175068530
CID 159839688
CID 159839688

Frequently Asked Questions

What is the IUPAC name of CID 169428164?
The IUPAC name of CID 169428164 (CID 169428164) is not available.
What is the SMILES notation for CID 169428164?
The canonical SMILES for CID 169428164 is CCS(C)(=O)=O.[B].
What is the InChIKey of CID 169428164?
The InChIKey is BLABHJQTKSSGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2S.B/c1-3-6(2,4)5;/h3H2,1-2H3;.
What are the key properties of CID 169428164?
CID 169428164 has a molecular weight of 118.97 g/mol, XLogP of -0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169428164 is sourced from PubChem (CID 169428164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).