CID 174953800

C14H13BNS — CID 174953800

IUPAC—
SMILESC1=CC=CNC=C1.[B].c1ccc2sccc2c1
InChIInChI=1S/C8H6S.C6H7N.B/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-7-5-3-1;/h1-6H;1-7H;
InChIKeyWNCRMUQLTQCNEG-UHFFFAOYSA-N
MW238.14 g/mol
LogP3.69
Rot. Bonds

About CID 174953800

CID 174953800 (PubChem CID 174953800) has the molecular formula C14H13BNS and a molecular weight of 238.14 g/mol.

Molecular Properties

Compound NameCID 174953800
PubChem CID174953800
Molecular FormulaC14H13BNS
Molecular Weight238.14 g/mol
Exact Mass238.09
IUPAC Name—
SMILESC1=CC=CNC=C1.[B].c1ccc2sccc2c1
InChIInChI=1S/C8H6S.C6H7N.B/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-7-5-3-1;/h1-6H;1-7H;
InChIKeyWNCRMUQLTQCNEG-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzothiophene
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1-benzothiophene
CID 7221
1-benzothiophene;gadolinium;hydrochloride
CID 174939578
1-benzothiophene;propan-2-amine
CID 67916286
1-benzothiophene borate
CID 19601166
1-benzothiophene;thiophene
CID 67877268
1-benzothiophene;cyclopenta-1,3-diene
CID 145348127
1-benzothiophene;ethane;propan-2-one
CID 90838293
1-benzothiophene;2H-thiadiazine
CID 174703745
1H-azepine;trinaphthylene
CID 161332275
1-benzothiophene;thieno[2,3-e][1]benzothiole
CID 158748847
1-benzofuran;1-benzothiophene;2H-isoindole
CID 161318272

Frequently Asked Questions

What is the IUPAC name of CID 174953800?
The IUPAC name of CID 174953800 (CID 174953800) is not available.
What is the SMILES notation for CID 174953800?
The canonical SMILES for CID 174953800 is C1=CC=CNC=C1.[B].c1ccc2sccc2c1.
What is the InChIKey of CID 174953800?
The InChIKey is WNCRMUQLTQCNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S.C6H7N.B/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-7-5-3-1;/h1-6H;1-7H;.
What are the key properties of CID 174953800?
CID 174953800 has a molecular weight of 238.14 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174953800 is sourced from PubChem (CID 174953800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).