1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate

C16H35BO3S3 — CID 139922364

IUPAC1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate
SMILESCCCCSC(CCC)OB(OC(S)CCC)OC(S)CCC
InChIInChI=1S/C16H35BO3S3/c1-5-9-13-23-16(12-8-4)20-17(18-14(21)10-6-2)19-15(22)11-7-3/h14-16,21-22H,5-13H2,1-4H3
InChIKeyGOXGEIXAWKGUKR-UHFFFAOYSA-N
MW382.47 g/mol
LogP5.79
Rot. Bonds16

About 1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate

1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate (PubChem CID 139922364) has the molecular formula C16H35BO3S3 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate.

Molecular Properties

Compound Name1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate
PubChem CID139922364
Molecular FormulaC16H35BO3S3
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC Name1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate
SMILESCCCCSC(CCC)OB(OC(S)CCC)OC(S)CCC
InChIInChI=1S/C16H35BO3S3/c1-5-9-13-23-16(12-8-4)20-17(18-14(21)10-6-2)19-15(22)11-7-3/h14-16,21-22H,5-13H2,1-4H3
InChIKeyGOXGEIXAWKGUKR-UHFFFAOYSA-N
XLogP5.79
TPSA27.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 55.79
H-Bond Donors ≤ 52
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-butylsulfanyl-1-ethoxybutane
CID 141009486
1-(butyldisulfanyl)butane;copper
CID 159977501
1-hexadecylsulfanyldodecane-1-thiol
CID 90761073
bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate
CID 99771040
1-(1-dodecylsulfanylbutylsulfanyl)dodecane
CID 21446623
6-butylsulfanyldodecane
CID 137401964
pentane-1,1-dithiol
CID 21192276
1-butylsulfanylpropan-1-amine
CID 22096872
1-butan-2-ylsulfanylbutane
CID 525455
3-butylsulfanylhexyl 2-sulfanylacetate
CID 139697656
1-butylsulfanylbutane-2-thiol
CID 141089021
heptane-4-thiol
CID 12627260

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate?
The IUPAC name of 1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate (CID 139922364) is 1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate.
What is the SMILES notation for 1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate?
The canonical SMILES for 1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate is CCCCSC(CCC)OB(OC(S)CCC)OC(S)CCC.
What is the InChIKey of 1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate?
The InChIKey is GOXGEIXAWKGUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35BO3S3/c1-5-9-13-23-16(12-8-4)20-17(18-14(21)10-6-2)19-15(22)11-7-3/h14-16,21-22H,5-13H2,1-4H3.
What are the key properties of 1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate?
1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate has a molecular weight of 382.47 g/mol, XLogP of 5.79, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanylbutyl bis(1-sulfanylbutyl) borate is sourced from PubChem (CID 139922364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).