CID 172616532

C14H13BOS — CID 172616532

IUPAC—
SMILES[B]c1ccc(Sc2ccccc2CO)c(C)c1
InChIInChI=1S/C14H13BOS/c1-10-8-12(15)6-7-13(10)17-14-5-3-2-4-11(14)9-16/h2-8,16H,9H2,1H3
InChIKeyFONUYIMWBACRQX-UHFFFAOYSA-N
MW240.14 g/mol
LogP2.43
Rot. Bonds3

About CID 172616532

CID 172616532 (PubChem CID 172616532) has the molecular formula C14H13BOS and a molecular weight of 240.14 g/mol.

Molecular Properties

Compound NameCID 172616532
PubChem CID172616532
Molecular FormulaC14H13BOS
Molecular Weight240.14 g/mol
Exact Mass240.08
IUPAC Name—
SMILES[B]c1ccc(Sc2ccccc2CO)c(C)c1
InChIInChI=1S/C14H13BOS/c1-10-8-12(15)6-7-13(10)17-14-5-3-2-4-11(14)9-16/h2-8,16H,9H2,1H3
InChIKeyFONUYIMWBACRQX-UHFFFAOYSA-N
XLogP2.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 172616532?
The IUPAC name of CID 172616532 (CID 172616532) is not available.
What is the SMILES notation for CID 172616532?
The canonical SMILES for CID 172616532 is [B]c1ccc(Sc2ccccc2CO)c(C)c1.
What is the InChIKey of CID 172616532?
The InChIKey is FONUYIMWBACRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BOS/c1-10-8-12(15)6-7-13(10)17-14-5-3-2-4-11(14)9-16/h2-8,16H,9H2,1H3.
What are the key properties of CID 172616532?
CID 172616532 has a molecular weight of 240.14 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172616532 is sourced from PubChem (CID 172616532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).