CID 175780495

C12H9BrLiS — CID 175780495

IUPAC—
SMILESSc1ccccc1-c1ccccc1Br.[Li]
InChIInChI=1S/C12H9BrS.Li/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;/h1-8,14H;
InChIKeyPAQPRMDXAFXPFB-UHFFFAOYSA-N
MW272.12 g/mol
LogP4.02
Rot. Bonds1

About CID 175780495

CID 175780495 (PubChem CID 175780495) has the molecular formula C12H9BrLiS and a molecular weight of 272.12 g/mol.

Molecular Properties

Compound NameCID 175780495
PubChem CID175780495
Molecular FormulaC12H9BrLiS
Molecular Weight272.12 g/mol
Exact Mass270.98
IUPAC Name—
SMILESSc1ccccc1-c1ccccc1Br.[Li]
InChIInChI=1S/C12H9BrS.Li/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;/h1-8,14H;
InChIKeyPAQPRMDXAFXPFB-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 175780495 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2'-Dibromobiphenyl
CID 83060
2-Bromobiphenyl
CID 16329
2-Bromodiphenylmethane
CID 13061
4'-Bromo-4-mercaptobiphenyl
CID 13193704
1-Bromo-2-[2-(2-bromophenyl)ethyl]benzene
CID 97652
1-Bromo-2-cyclohexylbenzene
CID 10944502
1-Bromo-2-(1-phenylethenyl)benzene
CID 11953451
1-(2-Bromophenyl)-2-phenylethane
CID 12269392
1,1'-Methylenebis(2-bromobenzene)
CID 12699971
2'-Bromo-2-mercaptobiphenyl
CID 66851954
4-Bromo-2-(2-fluorophenyl)benzenethiol
CID 123580257
4-Bromo-2-(2,4-difluorophenyl)benzenethiol
CID 123925932

Frequently Asked Questions

What is the IUPAC name of CID 175780495?
The IUPAC name of CID 175780495 (CID 175780495) is not available.
What is the SMILES notation for CID 175780495?
The canonical SMILES for CID 175780495 is Sc1ccccc1-c1ccccc1Br.[Li].
What is the InChIKey of CID 175780495?
The InChIKey is PAQPRMDXAFXPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrS.Li/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;/h1-8,14H;.
What are the key properties of CID 175780495?
CID 175780495 has a molecular weight of 272.12 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175780495 is sourced from PubChem (CID 175780495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).