CID 175976478

C14H9BClS — CID 175976478

IUPAC—
SMILESClc1ccc(Sc2ccc3c(c2)[B]C=C3)cc1
InChIInChI=1S/C14H9BClS/c16-11-2-5-12(6-3-11)17-13-4-1-10-7-8-15-14(10)9-13/h1-9H
InChIKeyUPOAOMKTTMBSTH-UHFFFAOYSA-N
MW255.56 g/mol
LogP3.81
Rot. Bonds2

About CID 175976478

CID 175976478 (PubChem CID 175976478) has the molecular formula C14H9BClS and a molecular weight of 255.56 g/mol.

Molecular Properties

Compound NameCID 175976478
PubChem CID175976478
Molecular FormulaC14H9BClS
Molecular Weight255.56 g/mol
Exact Mass255.02
IUPAC Name—
SMILESClc1ccc(Sc2ccc3c(c2)[B]C=C3)cc1
InChIInChI=1S/C14H9BClS/c16-11-2-5-12(6-3-11)17-13-4-1-10-7-8-15-14(10)9-13/h1-9H
InChIKeyUPOAOMKTTMBSTH-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 175976478?
The IUPAC name of CID 175976478 (CID 175976478) is not available.
What is the SMILES notation for CID 175976478?
The canonical SMILES for CID 175976478 is Clc1ccc(Sc2ccc3c(c2)[B]C=C3)cc1.
What is the InChIKey of CID 175976478?
The InChIKey is UPOAOMKTTMBSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BClS/c16-11-2-5-12(6-3-11)17-13-4-1-10-7-8-15-14(10)9-13/h1-9H.
What are the key properties of CID 175976478?
CID 175976478 has a molecular weight of 255.56 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175976478 is sourced from PubChem (CID 175976478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).