1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol

C17H36O3S — CID 150178419

IUPAC1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol
SMILESCCCCCCCCC(CCCS)C(O)(OCC)OCC
InChIInChI=1S/C17H36O3S/c1-4-7-8-9-10-11-13-16(14-12-15-21)17(18,19-5-2)20-6-3/h16,18,21H,4-15H2,1-3H3
InChIKeyFKXCCGWEWMDGQC-UHFFFAOYSA-N
MW320.54 g/mol
LogP4.78
Rot. Bonds15

About 1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol

1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol (PubChem CID 150178419) has the molecular formula C17H36O3S and a molecular weight of 320.54 g/mol. Its IUPAC name is 1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol.

Molecular Properties

Compound Name1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol
PubChem CID150178419
Molecular FormulaC17H36O3S
Molecular Weight320.54 g/mol
Exact Mass320.24
IUPAC Name1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol
SMILESCCCCCCCCC(CCCS)C(O)(OCC)OCC
InChIInChI=1S/C17H36O3S/c1-4-7-8-9-10-11-13-16(14-12-15-21)17(18,19-5-2)20-6-3/h16,18,21H,4-15H2,1-3H3
InChIKeyFKXCCGWEWMDGQC-UHFFFAOYSA-N
XLogP4.78
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.54
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol
CID 151896804
1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150317505
4-tert-butyldecane-1-thiol
CID 88900785
1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol
CID 150824595
1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol
CID 152537274
4-[tris(methylperoxy)methyl]dodecane-1-thiol
CID 151191840
2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol
CID 152503932
1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 151465673
(2-methyl-3-octylundecan-2-yl)oxyalumane
CID 173044402
4,4-diethoxy-5-propyltridecane
CID 152734568
(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol
CID 57048669

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol?
The IUPAC name of 1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol (CID 150178419) is 1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol.
What is the SMILES notation for 1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol?
The canonical SMILES for 1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol is CCCCCCCCC(CCCS)C(O)(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol?
The InChIKey is FKXCCGWEWMDGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3S/c1-4-7-8-9-10-11-13-16(14-12-15-21)17(18,19-5-2)20-6-3/h16,18,21H,4-15H2,1-3H3.
What are the key properties of 1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol?
1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol has a molecular weight of 320.54 g/mol, XLogP of 4.78, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol is sourced from PubChem (CID 150178419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).