propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate

C16H31FO2S — CID 87339755

IUPACpropan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)CC)C(=O)OC(C)C
InChIInChI=1S/C16H31FO2S/c1-5-7-8-11-15(16(18)19-13(3)4)20-12-9-10-14(17)6-2/h13-15H,5-12H2,1-4H3
InChIKeyYBWOIWBPDOQKHG-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.15
Rot. Bonds12

About propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate

propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate (PubChem CID 87339755) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
PubChem CID87339755
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Namepropan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)CC)C(=O)OC(C)C
InChIInChI=1S/C16H31FO2S/c1-5-7-8-11-15(16(18)19-13(3)4)20-12-9-10-14(17)6-2/h13-15H,5-12H2,1-4H3
InChIKeyYBWOIWBPDOQKHG-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
CID 87340301
butyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341682
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate
CID 87340534
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate
CID 87340962
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate?
The IUPAC name of propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate (CID 87339755) is propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate.
What is the SMILES notation for propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate?
The canonical SMILES for propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate is CCCCCC(SCCCC(F)CC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate?
The InChIKey is YBWOIWBPDOQKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-5-7-8-11-15(16(18)19-13(3)4)20-12-9-10-14(17)6-2/h13-15H,5-12H2,1-4H3.
What are the key properties of propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate?
propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate has a molecular weight of 306.49 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate is sourced from PubChem (CID 87339755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).