1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol

C21H43FO2S — CID 18940168

IUPAC1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol
SMILESCCCCCCCCSCC(O)COC(C)CC(F)CCCCCC
InChIInChI=1S/C21H43FO2S/c1-4-6-8-10-11-13-15-25-18-21(23)17-24-19(3)16-20(22)14-12-9-7-5-2/h19-21,23H,4-18H2,1-3H3
InChIKeyRUOXKWMVPZZBFX-UHFFFAOYSA-N
MW378.64 g/mol
LogP6.54
Rot. Bonds19

About 1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol

1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol (PubChem CID 18940168) has the molecular formula C21H43FO2S and a molecular weight of 378.64 g/mol. Its IUPAC name is 1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol
PubChem CID18940168
Molecular FormulaC21H43FO2S
Molecular Weight378.64 g/mol
Exact Mass378.30
IUPAC Name1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol
SMILESCCCCCCCCSCC(O)COC(C)CC(F)CCCCCC
InChIInChI=1S/C21H43FO2S/c1-4-6-8-10-11-13-15-25-18-21(23)17-24-19(3)16-20(22)14-12-9-7-5-2/h19-21,23H,4-18H2,1-3H3
InChIKeyRUOXKWMVPZZBFX-UHFFFAOYSA-N
XLogP6.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 56.54
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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Related Compounds

S-(23-Hydroxy-12,15,18,21-tetraoxatricosan-1-yl) ethanethioate
CID 16218281
22-Keto-21-thia-3,6,9-trioxatricosan-1-OL
CID 3522272
3-(8-Fluorooctadecylsulfanyl)-2-methoxypropan-1-ol
CID 20462091
3-Hexadecylsulfanyl-2-(2,2,2-trifluoroethoxy)propan-1-ol
CID 20462419
1-(2-Ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
CID 23195082
1-(4-Fluorooctan-2-ylsulfanyl)decan-2-ol
CID 23287270
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
S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate
CID 90068320
1-(4-Fluorooctan-2-yloxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
CID 158817505
1-Butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol
CID 159062370
1-Dodecoxy-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
CID 161401130

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol?
The IUPAC name of 1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol (CID 18940168) is 1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol?
The canonical SMILES for 1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol is CCCCCCCCSCC(O)COC(C)CC(F)CCCCCC.
What is the InChIKey of 1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol?
The InChIKey is RUOXKWMVPZZBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43FO2S/c1-4-6-8-10-11-13-15-25-18-21(23)17-24-19(3)16-20(22)14-12-9-7-5-2/h19-21,23H,4-18H2,1-3H3.
What are the key properties of 1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol?
1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol has a molecular weight of 378.64 g/mol, XLogP of 6.54, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorodecan-2-yloxy)-3-octylsulfanylpropan-2-ol is sourced from PubChem (CID 18940168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).