2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate

C17H32F2O2S — CID 87340950

IUPAC2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCCCC(C)(F)F
InChIInChI=1S/C17H32F2O2S/c1-13(2)11-15(16(20)21-12-14(3)4)22-10-8-6-7-9-17(5,18)19/h13-15H,6-12H2,1-5H3
InChIKeyHWBKLTXNYVEMQD-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.55
Rot. Bonds12

About 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate

2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate (PubChem CID 87340950) has the molecular formula C17H32F2O2S and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
PubChem CID87340950
Molecular FormulaC17H32F2O2S
Molecular Weight338.50 g/mol
Exact Mass338.21
IUPAC Name2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCCCC(C)(F)F
InChIInChI=1S/C17H32F2O2S/c1-13(2)11-15(16(20)21-12-14(3)4)22-10-8-6-7-9-17(5,18)19/h13-15H,6-12H2,1-5H3
InChIKeyHWBKLTXNYVEMQD-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.55
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

2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87342302
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87340073
2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339996
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
CID 87340152
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate?
The IUPAC name of 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate (CID 87340950) is 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate?
The canonical SMILES for 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate is CC(C)COC(=O)C(CC(C)C)SCCCCCC(C)(F)F.
What is the InChIKey of 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate?
The InChIKey is HWBKLTXNYVEMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F2O2S/c1-13(2)11-15(16(20)21-12-14(3)4)22-10-8-6-7-9-17(5,18)19/h13-15H,6-12H2,1-5H3.
What are the key properties of 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate?
2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate has a molecular weight of 338.50 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).