1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol

C38H78O4S — CID 23120484

IUPAC1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol
SMILESCCCCCCCCCCCCC(CC)COCC(O)CSCC(O)COCC(CC)CCCCCCCCCCCC
InChIInChI=1S/C38H78O4S/c1-5-9-11-13-15-17-19-21-23-25-27-35(7-3)29-41-31-37(39)33-43-34-38(40)32-42-30-36(8-4)28-26-24-22-20-18-16-14-12-10-6-2/h35-40H,5-34H2,1-4H3
InChIKeyQEJCCJRMVAXFRS-UHFFFAOYSA-N
MW631.11 g/mol
LogP11.15
Rot. Bonds36

About 1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol

1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol (PubChem CID 23120484) has the molecular formula C38H78O4S and a molecular weight of 631.11 g/mol. Its IUPAC name is 1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol
PubChem CID23120484
Molecular FormulaC38H78O4S
Molecular Weight631.11 g/mol
Exact Mass630.56
IUPAC Name1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol
SMILESCCCCCCCCCCCCC(CC)COCC(O)CSCC(O)COCC(CC)CCCCCCCCCCCC
InChIInChI=1S/C38H78O4S/c1-5-9-11-13-15-17-19-21-23-25-27-35(7-3)29-41-31-37(39)33-43-34-38(40)32-42-30-36(8-4)28-26-24-22-20-18-16-14-12-10-6-2/h35-40H,5-34H2,1-4H3
InChIKeyQEJCCJRMVAXFRS-UHFFFAOYSA-N
XLogP11.15
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.11
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Butoxyethanol;2-ethylhexan-1-ol;2-(2-hydroxyethylsulfanyl)ethanol
CID 170852817
1-(2-Ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
CID 23195082
1-(2-Ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol
CID 87968898
1-[2-[2-(2-Hydroxyhexadecoxy)ethylsulfanyl]ethoxy]hexadecan-2-ol
CID 88473359
1-(2-Dodecylhexadecoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propan-2-ol
CID 164885310
1-(2-Decyltetradecoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propan-2-ol
CID 164885311
2-Butoxyethanol;2-(2-butoxyethoxy)ethanol;2-[2-(2-butoxyethoxy)ethoxy]ethanol;2-ethylhexan-1-ol;2-(2-hydroxyethylsulfanyl)ethanol
CID 177696303
2-Decoxy-3-(2-methylundecylsulfanyl)propan-1-ol
CID 15839506
1-Dodecoxy-3-ethylsulfanylpropan-2-ol
CID 17895453
1-[2-(2-Hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol
CID 19901072
2-[2-(2-Methoxy-3-octadecoxypropyl)sulfanylethoxy]ethanol
CID 19901098
2-(2-Hydroxy-3-octadecyloxypropylthio)ethanol
CID 19901104

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol?
The IUPAC name of 1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol (CID 23120484) is 1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol is CCCCCCCCCCCCC(CC)COCC(O)CSCC(O)COCC(CC)CCCCCCCCCCCC.
What is the InChIKey of 1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol?
The InChIKey is QEJCCJRMVAXFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78O4S/c1-5-9-11-13-15-17-19-21-23-25-27-35(7-3)29-41-31-37(39)33-43-34-38(40)32-42-30-36(8-4)28-26-24-22-20-18-16-14-12-10-6-2/h35-40H,5-34H2,1-4H3.
What are the key properties of 1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol?
1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol has a molecular weight of 631.11 g/mol, XLogP of 11.15, 36 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyltetradecoxy)-3-[3-(2-ethyltetradecoxy)-2-hydroxypropyl]sulfanylpropan-2-ol is sourced from PubChem (CID 23120484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).