CID 149334192

C4H8BNOS — CID 149334192

IUPAC—
SMILES[B]CNC(=O)SCC
InChIInChI=1S/C4H8BNOS/c1-2-8-4(7)6-3-5/h2-3H2,1H3,(H,6,7)
InChIKeyFBCZXCXUUGFNGM-UHFFFAOYSA-N
MW128.99 g/mol
LogP0.58
Rot. Bonds2

About CID 149334192

CID 149334192 (PubChem CID 149334192) has the molecular formula C4H8BNOS and a molecular weight of 128.99 g/mol.

Molecular Properties

Compound NameCID 149334192
PubChem CID149334192
Molecular FormulaC4H8BNOS
Molecular Weight128.99 g/mol
Exact Mass129.04
IUPAC Name—
SMILES[B]CNC(=O)SCC
InChIInChI=1S/C4H8BNOS/c1-2-8-4(7)6-3-5/h2-3H2,1H3,(H,6,7)
InChIKeyFBCZXCXUUGFNGM-UHFFFAOYSA-N
XLogP0.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.99
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 149334192?
The IUPAC name of CID 149334192 (CID 149334192) is not available.
What is the SMILES notation for CID 149334192?
The canonical SMILES for CID 149334192 is [B]CNC(=O)SCC.
What is the InChIKey of CID 149334192?
The InChIKey is FBCZXCXUUGFNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BNOS/c1-2-8-4(7)6-3-5/h2-3H2,1H3,(H,6,7).
What are the key properties of CID 149334192?
CID 149334192 has a molecular weight of 128.99 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149334192 is sourced from PubChem (CID 149334192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).