1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol

C21H43FO2S — CID 87968898

IUPAC1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol
SMILESCCCCCCC(F)CC(C)SCC(O)COCC(CC)CCCC
InChIInChI=1S/C21H43FO2S/c1-5-8-10-11-13-20(22)14-18(4)25-17-21(23)16-24-15-19(7-3)12-9-6-2/h18-21,23H,5-17H2,1-4H3
InChIKeyCYRUOEAVQNHLFZ-UHFFFAOYSA-N
MW378.64 g/mol
LogP6.40
Rot. Bonds18

About 1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol

1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol (PubChem CID 87968898) has the molecular formula C21H43FO2S and a molecular weight of 378.64 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol
PubChem CID87968898
Molecular FormulaC21H43FO2S
Molecular Weight378.64 g/mol
Exact Mass378.30
IUPAC Name1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol
SMILESCCCCCCC(F)CC(C)SCC(O)COCC(CC)CCCC
InChIInChI=1S/C21H43FO2S/c1-5-8-10-11-13-20(22)14-18(4)25-17-21(23)16-24-15-19(7-3)12-9-6-2/h18-21,23H,5-17H2,1-4H3
InChIKeyCYRUOEAVQNHLFZ-UHFFFAOYSA-N
XLogP6.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol (CID 87968898) is 1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol is CCCCCCC(F)CC(C)SCC(O)COCC(CC)CCCC.
What is the InChIKey of 1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol?
The InChIKey is CYRUOEAVQNHLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43FO2S/c1-5-8-10-11-13-20(22)14-18(4)25-17-21(23)16-24-15-19(7-3)12-9-6-2/h18-21,23H,5-17H2,1-4H3.
What are the key properties of 1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol?
1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol has a molecular weight of 378.64 g/mol, XLogP of 6.40, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 87968898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).