ethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate

C15H28F2O2S — CID 87341045

IUPACethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCCCCC(F)F
InChIInChI=1S/C15H28F2O2S/c1-4-19-15(18)13(11-12(2)3)20-10-8-6-5-7-9-14(16)17/h12-14H,4-11H2,1-3H3
InChIKeyNMNRXMPCZHPCFG-UHFFFAOYSA-N
MW310.45 g/mol
LogP4.91
Rot. Bonds12

About ethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate

ethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate (PubChem CID 87341045) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is ethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
PubChem CID87341045
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Nameethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCCCCC(F)F
InChIInChI=1S/C15H28F2O2S/c1-4-19-15(18)13(11-12(2)3)20-10-8-6-5-7-9-14(16)17/h12-14H,4-11H2,1-3H3
InChIKeyNMNRXMPCZHPCFG-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 54.91
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate?
The IUPAC name of ethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate (CID 87341045) is ethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)SCCCCCCC(F)F.
What is the InChIKey of ethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate?
The InChIKey is NMNRXMPCZHPCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-4-19-15(18)13(11-12(2)3)20-10-8-6-5-7-9-14(16)17/h12-14H,4-11H2,1-3H3.
What are the key properties of ethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate?
ethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate has a molecular weight of 310.45 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87341045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).