1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol

C25H52O4S — CID 19901072

IUPAC1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CSCCOCCO
InChIInChI=1S/C25H52O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-23-25(27)24-30-22-21-28-20-18-26/h25-27H,2-24H2,1H3
InChIKeyVMZKNYSWQBTQKF-UHFFFAOYSA-N
MW448.75 g/mol
LogP6.37
Rot. Bonds26

About 1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol

1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol (PubChem CID 19901072) has the molecular formula C25H52O4S and a molecular weight of 448.75 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol
PubChem CID19901072
Molecular FormulaC25H52O4S
Molecular Weight448.75 g/mol
Exact Mass448.36
IUPAC Name1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CSCCOCCO
InChIInChI=1S/C25H52O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-23-25(27)24-30-22-21-28-20-18-26/h25-27H,2-24H2,1H3
InChIKeyVMZKNYSWQBTQKF-UHFFFAOYSA-N
XLogP6.37
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.75
LogP ≤ 56.37
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol?
The IUPAC name of 1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol (CID 19901072) is 1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol is CCCCCCCCCCCCCCCCCCOCC(O)CSCCOCCO.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol?
The InChIKey is VMZKNYSWQBTQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-23-25(27)24-30-22-21-28-20-18-26/h25-27H,2-24H2,1H3.
What are the key properties of 1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol?
1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol has a molecular weight of 448.75 g/mol, XLogP of 6.37, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-ol is sourced from PubChem (CID 19901072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).