1,1,1-triethoxy-8-octylsulfanyltridecane

C27H56O3S — CID 151590425

IUPAC1,1,1-triethoxy-8-octylsulfanyltridecane
SMILESCCCCCCCCSC(CCCCC)CCCCCCC(OCC)(OCC)OCC
InChIInChI=1S/C27H56O3S/c1-6-11-13-14-17-21-25-31-26(22-18-12-7-2)23-19-15-16-20-24-27(28-8-3,29-9-4)30-10-5/h26H,6-25H2,1-5H3
InChIKeyQIJWFHLZPZTEST-UHFFFAOYSA-N
MW460.81 g/mol
LogP9.13
Rot. Bonds25

About 1,1,1-triethoxy-8-octylsulfanyltridecane

1,1,1-triethoxy-8-octylsulfanyltridecane (PubChem CID 151590425) has the molecular formula C27H56O3S and a molecular weight of 460.81 g/mol. Its IUPAC name is 1,1,1-triethoxy-8-octylsulfanyltridecane.

Molecular Properties

Compound Name1,1,1-triethoxy-8-octylsulfanyltridecane
PubChem CID151590425
Molecular FormulaC27H56O3S
Molecular Weight460.81 g/mol
Exact Mass460.40
IUPAC Name1,1,1-triethoxy-8-octylsulfanyltridecane
SMILESCCCCCCCCSC(CCCCC)CCCCCCC(OCC)(OCC)OCC
InChIInChI=1S/C27H56O3S/c1-6-11-13-14-17-21-25-31-26(22-18-12-7-2)23-19-15-16-20-24-27(28-8-3,29-9-4)30-10-5/h26H,6-25H2,1-5H3
InChIKeyQIJWFHLZPZTEST-UHFFFAOYSA-N
XLogP9.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.81
LogP ≤ 59.13
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-Ethoxy-1-methylsulfanyltridecane
CID 13433558
2-Propyl-2-(11,13-dioxatetradecyl)-1,3-dithiane
CID 85907343
Di-n-heptyloxyethyl sulfide
CID 129819260
2-Butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane
CID 10521721
2-[9-(Methoxymethoxy)nonyl]-2-propyl-1,3-dithiane
CID 10569769
2-Butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane
CID 10892575
1-[2-(2-Dodecoxyethylsulfanyl)ethoxy]dodecane
CID 14172768
1-(3-Dodecylsulfanylpropoxy)dodecane
CID 20371894
1-(3-Dodecylsulfanylpropoxy)hexadecane
CID 20371909
2-(2-Butylsulfanyl-3-octadecoxypropoxy)oxane
CID 20432199
2,2-Diethoxythiocane
CID 21161903
O,O'-Didodecyl 3,3'-sulfanediyldipropanethioate
CID 23541105

Frequently Asked Questions

What is the IUPAC name of 1,1,1-triethoxy-8-octylsulfanyltridecane?
The IUPAC name of 1,1,1-triethoxy-8-octylsulfanyltridecane (CID 151590425) is 1,1,1-triethoxy-8-octylsulfanyltridecane.
What is the SMILES notation for 1,1,1-triethoxy-8-octylsulfanyltridecane?
The canonical SMILES for 1,1,1-triethoxy-8-octylsulfanyltridecane is CCCCCCCCSC(CCCCC)CCCCCCC(OCC)(OCC)OCC.
What is the InChIKey of 1,1,1-triethoxy-8-octylsulfanyltridecane?
The InChIKey is QIJWFHLZPZTEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O3S/c1-6-11-13-14-17-21-25-31-26(22-18-12-7-2)23-19-15-16-20-24-27(28-8-3,29-9-4)30-10-5/h26H,6-25H2,1-5H3.
What are the key properties of 1,1,1-triethoxy-8-octylsulfanyltridecane?
1,1,1-triethoxy-8-octylsulfanyltridecane has a molecular weight of 460.81 g/mol, XLogP of 9.13, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-triethoxy-8-octylsulfanyltridecane is sourced from PubChem (CID 151590425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).