1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol

C19H31FO2S — CID 18940174

IUPAC1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol
SMILESCCCCCCC(F)CC(C)SCC(O)COc1ccccc1
InChIInChI=1S/C19H31FO2S/c1-3-4-5-7-10-17(20)13-16(2)23-15-18(21)14-22-19-11-8-6-9-12-19/h6,8-9,11-12,16-18,21H,3-5,7,10,13-15H2,1-2H3
InChIKeyBCCDUNJPZBLADJ-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.25
Rot. Bonds13

About 1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol

1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol (PubChem CID 18940174) has the molecular formula C19H31FO2S and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol
PubChem CID18940174
Molecular FormulaC19H31FO2S
Molecular Weight342.52 g/mol
Exact Mass342.20
IUPAC Name1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol
SMILESCCCCCCC(F)CC(C)SCC(O)COc1ccccc1
InChIInChI=1S/C19H31FO2S/c1-3-4-5-7-10-17(20)13-16(2)23-15-18(21)14-22-19-11-8-6-9-12-19/h6,8-9,11-12,16-18,21H,3-5,7,10,13-15H2,1-2H3
InChIKeyBCCDUNJPZBLADJ-UHFFFAOYSA-N
XLogP5.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.25
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-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol?
The IUPAC name of 1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol (CID 18940174) is 1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol is CCCCCCC(F)CC(C)SCC(O)COc1ccccc1.
What is the InChIKey of 1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol?
The InChIKey is BCCDUNJPZBLADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FO2S/c1-3-4-5-7-10-17(20)13-16(2)23-15-18(21)14-22-19-11-8-6-9-12-19/h6,8-9,11-12,16-18,21H,3-5,7,10,13-15H2,1-2H3.
What are the key properties of 1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol?
1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol has a molecular weight of 342.52 g/mol, XLogP of 5.25, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorodecan-2-ylsulfanyl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 18940174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).