tris(10-sulfanyldecyl) borate

C30H63BO3S3 — CID 139922443

IUPACtris(10-sulfanyldecyl) borate
SMILESSCCCCCCCCCCOB(OCCCCCCCCCCS)OCCCCCCCCCCS
InChIInChI=1S/C30H63BO3S3/c35-28-22-16-10-4-1-7-13-19-25-32-31(33-26-20-14-8-2-5-11-17-23-29-36)34-27-21-15-9-3-6-12-18-24-30-37/h35-37H,1-30H2
InChIKeyZTHAIKSFAPZKHA-UHFFFAOYSA-N
MW578.84 g/mol
LogP10.17
Rot. Bonds33

About tris(10-sulfanyldecyl) borate

tris(10-sulfanyldecyl) borate (PubChem CID 139922443) has the molecular formula C30H63BO3S3 and a molecular weight of 578.84 g/mol. Its IUPAC name is tris(10-sulfanyldecyl) borate.

Molecular Properties

Compound Nametris(10-sulfanyldecyl) borate
PubChem CID139922443
Molecular FormulaC30H63BO3S3
Molecular Weight578.84 g/mol
Exact Mass578.40
IUPAC Nametris(10-sulfanyldecyl) borate
SMILESSCCCCCCCCCCOB(OCCCCCCCCCCS)OCCCCCCCCCCS
InChIInChI=1S/C30H63BO3S3/c35-28-22-16-10-4-1-7-13-19-25-32-31(33-26-20-14-8-2-5-11-17-23-29-36)34-27-21-15-9-3-6-12-18-24-30-37/h35-37H,1-30H2
InChIKeyZTHAIKSFAPZKHA-UHFFFAOYSA-N
XLogP10.17
TPSA27.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 510.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 21423
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octatriacontane-1,38-dithiol
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tetracosane-1,24-dithiol
CID 87293915
tris(4-methoxybutyl) borate
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tris(4-chlorobutyl) borate
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nonane-1,9-dithiol;silver
CID 87575502
tridecoxyboronic acid;tridodecyl borate
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9-[(2-methylpropan-2-yl)oxy]nonane-1-thiol
CID 105344392
2-(6-sulfanylhexoxy)ethanol
CID 88540112
tris(4-methylsulfanylbutyl) borate
CID 139922450
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CID 87552844

Frequently Asked Questions

What is the IUPAC name of tris(10-sulfanyldecyl) borate?
The IUPAC name of tris(10-sulfanyldecyl) borate (CID 139922443) is tris(10-sulfanyldecyl) borate.
What is the SMILES notation for tris(10-sulfanyldecyl) borate?
The canonical SMILES for tris(10-sulfanyldecyl) borate is SCCCCCCCCCCOB(OCCCCCCCCCCS)OCCCCCCCCCCS.
What is the InChIKey of tris(10-sulfanyldecyl) borate?
The InChIKey is ZTHAIKSFAPZKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63BO3S3/c35-28-22-16-10-4-1-7-13-19-25-32-31(33-26-20-14-8-2-5-11-17-23-29-36)34-27-21-15-9-3-6-12-18-24-30-37/h35-37H,1-30H2.
What are the key properties of tris(10-sulfanyldecyl) borate?
tris(10-sulfanyldecyl) borate has a molecular weight of 578.84 g/mol, XLogP of 10.17, 33 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(10-sulfanyldecyl) borate is sourced from PubChem (CID 139922443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).