CID 68562981

C16H18BO2S2 — CID 68562981

IUPAC—
SMILESCSc1ccc(O[B]Oc2ccc(SC)c(C)c2)cc1C
InChIInChI=1S/C16H18BO2S2/c1-11-9-13(5-7-15(11)20-3)18-17-19-14-6-8-16(21-4)12(2)10-14/h5-10H,1-4H3
InChIKeyWTPZOFRSCIQOLK-UHFFFAOYSA-N
MW317.26 g/mol
LogP4.74
Rot. Bonds6

About CID 68562981

CID 68562981 (PubChem CID 68562981) has the molecular formula C16H18BO2S2 and a molecular weight of 317.26 g/mol.

Molecular Properties

Compound NameCID 68562981
PubChem CID68562981
Molecular FormulaC16H18BO2S2
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC Name—
SMILESCSc1ccc(O[B]Oc2ccc(SC)c(C)c2)cc1C
InChIInChI=1S/C16H18BO2S2/c1-11-9-13(5-7-15(11)20-3)18-17-19-14-6-8-16(21-4)12(2)10-14/h5-10H,1-4H3
InChIKeyWTPZOFRSCIQOLK-UHFFFAOYSA-N
XLogP4.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 68562981?
The IUPAC name of CID 68562981 (CID 68562981) is not available.
What is the SMILES notation for CID 68562981?
The canonical SMILES for CID 68562981 is CSc1ccc(O[B]Oc2ccc(SC)c(C)c2)cc1C.
What is the InChIKey of CID 68562981?
The InChIKey is WTPZOFRSCIQOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BO2S2/c1-11-9-13(5-7-15(11)20-3)18-17-19-14-6-8-16(21-4)12(2)10-14/h5-10H,1-4H3.
What are the key properties of CID 68562981?
CID 68562981 has a molecular weight of 317.26 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68562981 is sourced from PubChem (CID 68562981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).