CID 89269272

C10H13BS — CID 89269272

IUPAC—
SMILES[B]c1ccc(SC(C)(C)C)cc1
InChIInChI=1S/C10H13BS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
InChIKeyCYSCEBLWWZZEFU-UHFFFAOYSA-N
MW176.09 g/mol
LogP2.37
Rot. Bonds1

About CID 89269272

CID 89269272 (PubChem CID 89269272) has the molecular formula C10H13BS and a molecular weight of 176.09 g/mol.

Molecular Properties

Compound NameCID 89269272
PubChem CID89269272
Molecular FormulaC10H13BS
Molecular Weight176.09 g/mol
Exact Mass176.08
IUPAC Name—
SMILES[B]c1ccc(SC(C)(C)C)cc1
InChIInChI=1S/C10H13BS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
InChIKeyCYSCEBLWWZZEFU-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.09
LogP ≤ 52.37
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 89269272?
The IUPAC name of CID 89269272 (CID 89269272) is not available.
What is the SMILES notation for CID 89269272?
The canonical SMILES for CID 89269272 is [B]c1ccc(SC(C)(C)C)cc1.
What is the InChIKey of CID 89269272?
The InChIKey is CYSCEBLWWZZEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3.
What are the key properties of CID 89269272?
CID 89269272 has a molecular weight of 176.09 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89269272 is sourced from PubChem (CID 89269272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).