CID 174013745

C4H8BNOS — CID 174013745

IUPAC—
SMILES[B]N=S1(=O)CCCC1
InChIInChI=1S/C4H8BNOS/c5-6-8(7)3-1-2-4-8/h1-4H2
InChIKeyMATAQYTXFJTWPV-UHFFFAOYSA-N
MW128.99 g/mol
LogP0.33
Rot. Bonds

About CID 174013745

CID 174013745 (PubChem CID 174013745) has the molecular formula C4H8BNOS and a molecular weight of 128.99 g/mol.

Molecular Properties

Compound NameCID 174013745
PubChem CID174013745
Molecular FormulaC4H8BNOS
Molecular Weight128.99 g/mol
Exact Mass129.04
IUPAC Name—
SMILES[B]N=S1(=O)CCCC1
InChIInChI=1S/C4H8BNOS/c5-6-8(7)3-1-2-4-8/h1-4H2
InChIKeyMATAQYTXFJTWPV-UHFFFAOYSA-N
XLogP0.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.99
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174013745?
The IUPAC name of CID 174013745 (CID 174013745) is not available.
What is the SMILES notation for CID 174013745?
The canonical SMILES for CID 174013745 is [B]N=S1(=O)CCCC1.
What is the InChIKey of CID 174013745?
The InChIKey is MATAQYTXFJTWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BNOS/c5-6-8(7)3-1-2-4-8/h1-4H2.
What are the key properties of CID 174013745?
CID 174013745 has a molecular weight of 128.99 g/mol, XLogP of 0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174013745 is sourced from PubChem (CID 174013745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).