CID 69077180

C16H18BO2S2 — CID 69077180

IUPAC—
SMILESCCSc1ccc(O[B]Oc2ccc(SCC)cc2)cc1
InChIInChI=1S/C16H18BO2S2/c1-3-20-15-9-5-13(6-10-15)18-17-19-14-7-11-16(12-8-14)21-4-2/h5-12H,3-4H2,1-2H3
InChIKeyYNXAIOSDUAGLCK-UHFFFAOYSA-N
MW317.26 g/mol
LogP4.90
Rot. Bonds8

About CID 69077180

CID 69077180 (PubChem CID 69077180) has the molecular formula C16H18BO2S2 and a molecular weight of 317.26 g/mol.

Molecular Properties

Compound NameCID 69077180
PubChem CID69077180
Molecular FormulaC16H18BO2S2
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC Name—
SMILESCCSc1ccc(O[B]Oc2ccc(SCC)cc2)cc1
InChIInChI=1S/C16H18BO2S2/c1-3-20-15-9-5-13(6-10-15)18-17-19-14-7-11-16(12-8-14)21-4-2/h5-12H,3-4H2,1-2H3
InChIKeyYNXAIOSDUAGLCK-UHFFFAOYSA-N
XLogP4.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene
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Frequently Asked Questions

What is the IUPAC name of CID 69077180?
The IUPAC name of CID 69077180 (CID 69077180) is not available.
What is the SMILES notation for CID 69077180?
The canonical SMILES for CID 69077180 is CCSc1ccc(O[B]Oc2ccc(SCC)cc2)cc1.
What is the InChIKey of CID 69077180?
The InChIKey is YNXAIOSDUAGLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BO2S2/c1-3-20-15-9-5-13(6-10-15)18-17-19-14-7-11-16(12-8-14)21-4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of CID 69077180?
CID 69077180 has a molecular weight of 317.26 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69077180 is sourced from PubChem (CID 69077180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).