CID 174040206

C8H10BNOS — CID 174040206

IUPAC—
SMILES[B]C1CCCc2c1oc(=S)n2C
InChIInChI=1S/C8H10BNOS/c1-10-6-4-2-3-5(9)7(6)11-8(10)12/h5H,2-4H2,1H3
InChIKeyKLHSGIJPCHYJRC-UHFFFAOYSA-N
MW179.05 g/mol
LogP1.89
Rot. Bonds

About CID 174040206

CID 174040206 (PubChem CID 174040206) has the molecular formula C8H10BNOS and a molecular weight of 179.05 g/mol.

Molecular Properties

Compound NameCID 174040206
PubChem CID174040206
Molecular FormulaC8H10BNOS
Molecular Weight179.05 g/mol
Exact Mass179.06
IUPAC Name—
SMILES[B]C1CCCc2c1oc(=S)n2C
InChIInChI=1S/C8H10BNOS/c1-10-6-4-2-3-5(9)7(6)11-8(10)12/h5H,2-4H2,1H3
InChIKeyKLHSGIJPCHYJRC-UHFFFAOYSA-N
XLogP1.89
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.05
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174040206?
The IUPAC name of CID 174040206 (CID 174040206) is not available.
What is the SMILES notation for CID 174040206?
The canonical SMILES for CID 174040206 is [B]C1CCCc2c1oc(=S)n2C.
What is the InChIKey of CID 174040206?
The InChIKey is KLHSGIJPCHYJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNOS/c1-10-6-4-2-3-5(9)7(6)11-8(10)12/h5H,2-4H2,1H3.
What are the key properties of CID 174040206?
CID 174040206 has a molecular weight of 179.05 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174040206 is sourced from PubChem (CID 174040206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).