CID 175355442

C10H11BBrNS — CID 175355442

IUPAC—
SMILESC1=CC2SC2c2ccccc21.N.[B]Br
InChIInChI=1S/C10H8S.BBr.H3N/c1-2-4-8-7(3-1)5-6-9-10(8)11-9;1-2;/h1-6,9-10H;;1H3
InChIKeyGSZPQRPPKFRSMT-UHFFFAOYSA-N
MW267.99 g/mol
LogP3.50
Rot. Bonds

About CID 175355442

CID 175355442 (PubChem CID 175355442) has the molecular formula C10H11BBrNS and a molecular weight of 267.99 g/mol.

Molecular Properties

Compound NameCID 175355442
PubChem CID175355442
Molecular FormulaC10H11BBrNS
Molecular Weight267.99 g/mol
Exact Mass266.99
IUPAC Name—
SMILESC1=CC2SC2c2ccccc21.N.[B]Br
InChIInChI=1S/C10H8S.BBr.H3N/c1-2-4-8-7(3-1)5-6-9-10(8)11-9;1-2;/h1-6,9-10H;;1H3
InChIKeyGSZPQRPPKFRSMT-UHFFFAOYSA-N
XLogP3.50
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.99
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175355442?
The IUPAC name of CID 175355442 (CID 175355442) is not available.
What is the SMILES notation for CID 175355442?
The canonical SMILES for CID 175355442 is C1=CC2SC2c2ccccc21.N.[B]Br.
What is the InChIKey of CID 175355442?
The InChIKey is GSZPQRPPKFRSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8S.BBr.H3N/c1-2-4-8-7(3-1)5-6-9-10(8)11-9;1-2;/h1-6,9-10H;;1H3.
What are the key properties of CID 175355442?
CID 175355442 has a molecular weight of 267.99 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175355442 is sourced from PubChem (CID 175355442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).