CID 171642087

C14H13BO2S — CID 171642087

IUPAC—
SMILES[B]c1c(SCC(=O)OCC)ccc2ccccc12
InChIInChI=1S/C14H13BO2S/c1-2-17-13(16)9-18-12-8-7-10-5-3-4-6-11(10)14(12)15/h3-8H,2,9H2,1H3
InChIKeySWTGBWPNDKJBRC-UHFFFAOYSA-N
MW256.13 g/mol
LogP2.29
Rot. Bonds4

About CID 171642087

CID 171642087 (PubChem CID 171642087) has the molecular formula C14H13BO2S and a molecular weight of 256.13 g/mol.

Molecular Properties

Compound NameCID 171642087
PubChem CID171642087
Molecular FormulaC14H13BO2S
Molecular Weight256.13 g/mol
Exact Mass256.07
IUPAC Name—
SMILES[B]c1c(SCC(=O)OCC)ccc2ccccc12
InChIInChI=1S/C14H13BO2S/c1-2-17-13(16)9-18-12-8-7-10-5-3-4-6-11(10)14(12)15/h3-8H,2,9H2,1H3
InChIKeySWTGBWPNDKJBRC-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 171642087?
The IUPAC name of CID 171642087 (CID 171642087) is not available.
What is the SMILES notation for CID 171642087?
The canonical SMILES for CID 171642087 is [B]c1c(SCC(=O)OCC)ccc2ccccc12.
What is the InChIKey of CID 171642087?
The InChIKey is SWTGBWPNDKJBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BO2S/c1-2-17-13(16)9-18-12-8-7-10-5-3-4-6-11(10)14(12)15/h3-8H,2,9H2,1H3.
What are the key properties of CID 171642087?
CID 171642087 has a molecular weight of 256.13 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171642087 is sourced from PubChem (CID 171642087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).