CID 165406952

C18H12B3ClN2S — CID 165406952

IUPAC—
SMILES[B]C([B])([B])c1ccc(-c2ncc(Cl)cc2-c2ccc(SC)cc2)cn1
InChIInChI=1S/C18H12B3ClN2S/c1-25-14-5-2-11(3-6-14)15-8-13(22)10-24-17(15)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3
InChIKeyLIMWRGSKAJEOPI-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.80
Rot. Bonds4

About CID 165406952

CID 165406952 (PubChem CID 165406952) has the molecular formula C18H12B3ClN2S and a molecular weight of 356.26 g/mol.

Molecular Properties

Compound NameCID 165406952
PubChem CID165406952
Molecular FormulaC18H12B3ClN2S
Molecular Weight356.26 g/mol
Exact Mass356.07
IUPAC Name—
SMILES[B]C([B])([B])c1ccc(-c2ncc(Cl)cc2-c2ccc(SC)cc2)cn1
InChIInChI=1S/C18H12B3ClN2S/c1-25-14-5-2-11(3-6-14)15-8-13(22)10-24-17(15)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3
InChIKeyLIMWRGSKAJEOPI-UHFFFAOYSA-N
XLogP3.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-Chloro-3-[4-(methanesulfonyl)phenyl]-2,4'-bipyridine
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CID 9906073
3-(4-Methanesulfonyl-phenyl)-5-methyl-[2,3'']bipyridinyl
CID 9967049
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CID 10292693

Frequently Asked Questions

What is the IUPAC name of CID 165406952?
The IUPAC name of CID 165406952 (CID 165406952) is not available.
What is the SMILES notation for CID 165406952?
The canonical SMILES for CID 165406952 is [B]C([B])([B])c1ccc(-c2ncc(Cl)cc2-c2ccc(SC)cc2)cn1.
What is the InChIKey of CID 165406952?
The InChIKey is LIMWRGSKAJEOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12B3ClN2S/c1-25-14-5-2-11(3-6-14)15-8-13(22)10-24-17(15)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3.
What are the key properties of CID 165406952?
CID 165406952 has a molecular weight of 356.26 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165406952 is sourced from PubChem (CID 165406952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).