3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol

C25H52O2S — CID 57105360

IUPAC3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol
SMILESCCCCCCCCCCOC(CO)CSCC(CCCC)CCCCCC
InChIInChI=1S/C25H52O2S/c1-4-7-10-12-13-14-15-17-20-27-25(21-26)23-28-22-24(18-9-6-3)19-16-11-8-5-2/h24-26H,4-23H2,1-3H3
InChIKeyLCEBSJHSEVGMSK-UHFFFAOYSA-N
MW416.76 g/mol
LogP8.01
Rot. Bonds23

About 3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol

3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol (PubChem CID 57105360) has the molecular formula C25H52O2S and a molecular weight of 416.76 g/mol. Its IUPAC name is 3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol.

Molecular Properties

Compound Name3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol
PubChem CID57105360
Molecular FormulaC25H52O2S
Molecular Weight416.76 g/mol
Exact Mass416.37
IUPAC Name3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol
SMILESCCCCCCCCCCOC(CO)CSCC(CCCC)CCCCCC
InChIInChI=1S/C25H52O2S/c1-4-7-10-12-13-14-15-17-20-27-25(21-26)23-28-22-24(18-9-6-3)19-16-11-8-5-2/h24-26H,4-23H2,1-3H3
InChIKeyLCEBSJHSEVGMSK-UHFFFAOYSA-N
XLogP8.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.76
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol?
The IUPAC name of 3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol (CID 57105360) is 3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol.
What is the SMILES notation for 3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol?
The canonical SMILES for 3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol is CCCCCCCCCCOC(CO)CSCC(CCCC)CCCCCC.
What is the InChIKey of 3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol?
The InChIKey is LCEBSJHSEVGMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O2S/c1-4-7-10-12-13-14-15-17-20-27-25(21-26)23-28-22-24(18-9-6-3)19-16-11-8-5-2/h24-26H,4-23H2,1-3H3.
What are the key properties of 3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol?
3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol has a molecular weight of 416.76 g/mol, XLogP of 8.01, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyloctylsulfanyl)-2-decoxypropan-1-ol is sourced from PubChem (CID 57105360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).