tris(4-benzylsulfanylbutyl) borate

C33H45BO3S3 — CID 139922331

IUPACtris(4-benzylsulfanylbutyl) borate
SMILESc1ccc(CSCCCCOB(OCCCCSCc2ccccc2)OCCCCSCc2ccccc2)cc1
InChIInChI=1S/C33H45BO3S3/c1-4-16-31(17-5-1)28-38-25-13-10-22-35-34(36-23-11-14-26-39-29-32-18-6-2-7-19-32)37-24-12-15-27-40-30-33-20-8-3-9-21-33/h1-9,16-21H,10-15,22-30H2
InChIKeyFAVDCMUXZHFLQO-UHFFFAOYSA-N
MW596.73 g/mol
LogP9.16
Rot. Bonds24

About tris(4-benzylsulfanylbutyl) borate

tris(4-benzylsulfanylbutyl) borate (PubChem CID 139922331) has the molecular formula C33H45BO3S3 and a molecular weight of 596.73 g/mol. Its IUPAC name is tris(4-benzylsulfanylbutyl) borate.

Molecular Properties

Compound Nametris(4-benzylsulfanylbutyl) borate
PubChem CID139922331
Molecular FormulaC33H45BO3S3
Molecular Weight596.73 g/mol
Exact Mass596.26
IUPAC Nametris(4-benzylsulfanylbutyl) borate
SMILESc1ccc(CSCCCCOB(OCCCCSCc2ccccc2)OCCCCSCc2ccccc2)cc1
InChIInChI=1S/C33H45BO3S3/c1-4-16-31(17-5-1)28-38-25-13-10-22-35-34(36-23-11-14-26-39-29-32-18-6-2-7-19-32)37-24-12-15-27-40-30-33-20-8-3-9-21-33/h1-9,16-21H,10-15,22-30H2
InChIKeyFAVDCMUXZHFLQO-UHFFFAOYSA-N
XLogP9.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
4-benzylsulfanylbutylsulfanylbenzene
CID 10803322
6-benzylsulfanylhexoxy-oxido-oxophosphanium
CID 58473223
4-benzylsulfanylbutanoic acid
CID 22388924
4-isothiocyanatobutylsulfanylmethylbenzene
CID 71699223
2-fluoroethylsulfanylmethylbenzene
CID 15639805
2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine
CID 139880663
N-(4-benzylsulfanylbutyl)cyclopropanamine
CID 62584452
2-(3-benzylsulfanylpropyl)phenol
CID 15322693
4-(2-benzylsulfanylethyl)phenol
CID 160730782
azane;1-(4-benzylsulfanylbutyl)-4,5-dihydroimidazole
CID 174929488

Frequently Asked Questions

What is the IUPAC name of tris(4-benzylsulfanylbutyl) borate?
The IUPAC name of tris(4-benzylsulfanylbutyl) borate (CID 139922331) is tris(4-benzylsulfanylbutyl) borate.
What is the SMILES notation for tris(4-benzylsulfanylbutyl) borate?
The canonical SMILES for tris(4-benzylsulfanylbutyl) borate is c1ccc(CSCCCCOB(OCCCCSCc2ccccc2)OCCCCSCc2ccccc2)cc1.
What is the InChIKey of tris(4-benzylsulfanylbutyl) borate?
The InChIKey is FAVDCMUXZHFLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45BO3S3/c1-4-16-31(17-5-1)28-38-25-13-10-22-35-34(36-23-11-14-26-39-29-32-18-6-2-7-19-32)37-24-12-15-27-40-30-33-20-8-3-9-21-33/h1-9,16-21H,10-15,22-30H2.
What are the key properties of tris(4-benzylsulfanylbutyl) borate?
tris(4-benzylsulfanylbutyl) borate has a molecular weight of 596.73 g/mol, XLogP of 9.16, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-benzylsulfanylbutyl) borate is sourced from PubChem (CID 139922331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).