1-(4-phenylsulfanylphenyl)octyl formate

C21H26O2S — CID 174853555

IUPAC1-(4-phenylsulfanylphenyl)octyl formate
SMILESCCCCCCCC(OC=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H26O2S/c1-2-3-4-5-9-12-21(23-17-22)18-13-15-20(16-14-18)24-19-10-7-6-8-11-19/h6-8,10-11,13-17,21H,2-5,9,12H2,1H3
InChIKeyLGPANKPKNSXNCK-UHFFFAOYSA-N
MW342.50 g/mol
LogP6.41
Rot. Bonds11

About 1-(4-phenylsulfanylphenyl)octyl formate

1-(4-phenylsulfanylphenyl)octyl formate (PubChem CID 174853555) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is 1-(4-phenylsulfanylphenyl)octyl formate.

Molecular Properties

Compound Name1-(4-phenylsulfanylphenyl)octyl formate
PubChem CID174853555
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name1-(4-phenylsulfanylphenyl)octyl formate
SMILESCCCCCCCC(OC=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H26O2S/c1-2-3-4-5-9-12-21(23-17-22)18-13-15-20(16-14-18)24-19-10-7-6-8-11-19/h6-8,10-11,13-17,21H,2-5,9,12H2,1H3
InChIKeyLGPANKPKNSXNCK-UHFFFAOYSA-N
XLogP6.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyldodecyl formate
CID 91598065
1-phenylnonyl formate
CID 174585088
1-phenylheptyl formate
CID 174746901
1-phenylpentyl formate
CID 54289292
(2-ethyl-1-phenyldecyl) formate
CID 174631629
(2-ethyl-1-phenylheptyl) formate
CID 174539302
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
[(Z,3R)-1-phenyloct-1-en-3-yl] formate
CID 124646763
1-ethoxydecylbenzene
CID 71423896
bis(1-phenyloctyl) carbonate
CID 67179048
1-dodecoxyhexylbenzene
CID 174774790
tris(1-phenylhexyl) phosphate
CID 69250581

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylsulfanylphenyl)octyl formate?
The IUPAC name of 1-(4-phenylsulfanylphenyl)octyl formate (CID 174853555) is 1-(4-phenylsulfanylphenyl)octyl formate.
What is the SMILES notation for 1-(4-phenylsulfanylphenyl)octyl formate?
The canonical SMILES for 1-(4-phenylsulfanylphenyl)octyl formate is CCCCCCCC(OC=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylsulfanylphenyl)octyl formate?
The InChIKey is LGPANKPKNSXNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2S/c1-2-3-4-5-9-12-21(23-17-22)18-13-15-20(16-14-18)24-19-10-7-6-8-11-19/h6-8,10-11,13-17,21H,2-5,9,12H2,1H3.
What are the key properties of 1-(4-phenylsulfanylphenyl)octyl formate?
1-(4-phenylsulfanylphenyl)octyl formate has a molecular weight of 342.50 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylsulfanylphenyl)octyl formate is sourced from PubChem (CID 174853555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).