1-(1-ethoxyethylsulfanyl)dodecane

C16H34OS — CID 173426954

IUPAC1-(1-ethoxyethylsulfanyl)dodecane
SMILESCCCCCCCCCCCCSC(C)OCC
InChIInChI=1S/C16H34OS/c1-4-6-7-8-9-10-11-12-13-14-15-18-16(3)17-5-2/h16H,4-15H2,1-3H3
InChIKeyPDAYGUUVTNWYAX-UHFFFAOYSA-N
MW274.51 g/mol
LogP6.02
Rot. Bonds14

About 1-(1-ethoxyethylsulfanyl)dodecane

1-(1-ethoxyethylsulfanyl)dodecane (PubChem CID 173426954) has the molecular formula C16H34OS and a molecular weight of 274.51 g/mol. Its IUPAC name is 1-(1-ethoxyethylsulfanyl)dodecane.

Molecular Properties

Compound Name1-(1-ethoxyethylsulfanyl)dodecane
PubChem CID173426954
Molecular FormulaC16H34OS
Molecular Weight274.51 g/mol
Exact Mass274.23
IUPAC Name1-(1-ethoxyethylsulfanyl)dodecane
SMILESCCCCCCCCCCCCSC(C)OCC
InChIInChI=1S/C16H34OS/c1-4-6-7-8-9-10-11-12-13-14-15-18-16(3)17-5-2/h16H,4-15H2,1-3H3
InChIKeyPDAYGUUVTNWYAX-UHFFFAOYSA-N
XLogP6.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.51
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane
CID 87210973
tris(1-dodecylsulfanylethyl) phosphate
CID 87744810
tris(1-hexylsulfanylethyl) phosphate
CID 87744029
1-octylsulfanylethyl hydrogen carbonate
CID 19418291
1-hexadecylsulfanylethyl dihydrogen phosphate
CID 140560713
1-dodecylsulfanylethoxy dihydrogen phosphate
CID 87744640
2-ethoxytridecane
CID 54143367
1-(difluoromethylsulfanyl)hexane
CID 162535464
2-ethoxy-3-methoxynonane
CID 175129428
1-butylsulfanyl-1-ethoxybutane
CID 141009486
2-ethoxy-3-hexadecylsulfanylpropan-1-ol
CID 14282492
ethyl 3-octylsulfanylbutanoate
CID 101473802

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyethylsulfanyl)dodecane?
The IUPAC name of 1-(1-ethoxyethylsulfanyl)dodecane (CID 173426954) is 1-(1-ethoxyethylsulfanyl)dodecane.
What is the SMILES notation for 1-(1-ethoxyethylsulfanyl)dodecane?
The canonical SMILES for 1-(1-ethoxyethylsulfanyl)dodecane is CCCCCCCCCCCCSC(C)OCC.
What is the InChIKey of 1-(1-ethoxyethylsulfanyl)dodecane?
The InChIKey is PDAYGUUVTNWYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34OS/c1-4-6-7-8-9-10-11-12-13-14-15-18-16(3)17-5-2/h16H,4-15H2,1-3H3.
What are the key properties of 1-(1-ethoxyethylsulfanyl)dodecane?
1-(1-ethoxyethylsulfanyl)dodecane has a molecular weight of 274.51 g/mol, XLogP of 6.02, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethylsulfanyl)dodecane is sourced from PubChem (CID 173426954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).