methyl 2-(7,7-difluoroheptylsulfanyl)acetate

C10H18F2O2S — CID 123810834

IUPACmethyl 2-(7,7-difluoroheptylsulfanyl)acetate
SMILESCOC(=O)CSCCCCCCC(F)F
InChIInChI=1S/C10H18F2O2S/c1-14-10(13)8-15-7-5-3-2-4-6-9(11)12/h9H,2-8H2,1H3
InChIKeyCLQMSIOZYLIPEW-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.11
Rot. Bonds9

About methyl 2-(7,7-difluoroheptylsulfanyl)acetate

methyl 2-(7,7-difluoroheptylsulfanyl)acetate (PubChem CID 123810834) has the molecular formula C10H18F2O2S and a molecular weight of 240.31 g/mol. Its IUPAC name is methyl 2-(7,7-difluoroheptylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(7,7-difluoroheptylsulfanyl)acetate
PubChem CID123810834
Molecular FormulaC10H18F2O2S
Molecular Weight240.31 g/mol
Exact Mass240.10
IUPAC Namemethyl 2-(7,7-difluoroheptylsulfanyl)acetate
SMILESCOC(=O)CSCCCCCCC(F)F
InChIInChI=1S/C10H18F2O2S/c1-14-10(13)8-15-7-5-3-2-4-6-9(11)12/h9H,2-8H2,1H3
InChIKeyCLQMSIOZYLIPEW-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.11
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

propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate
CID 123726940
methyl 2-hexylsulfanylacetate
CID 12820437
2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate
CID 123992101
methyl 2-(9-bromononylsulfanyl)acetate
CID 118535145
methyl 11,11-difluoroundecanoate
CID 121008047
methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate
CID 123894858
methyl 2-(5-oxohexylsulfanyl)acetate
CID 43793928
2-(6,6-difluorohexylsulfanyl)ethyl acetate
CID 174722080
methyl 2-(3-iodopropylsulfanyl)acetate
CID 22999060
methyl 2-(7,7-difluoroheptylsulfanyl)propanoate
CID 87341064
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 3-octadecylsulfanylpropanoate
CID 13036424

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7,7-difluoroheptylsulfanyl)acetate?
The IUPAC name of methyl 2-(7,7-difluoroheptylsulfanyl)acetate (CID 123810834) is methyl 2-(7,7-difluoroheptylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(7,7-difluoroheptylsulfanyl)acetate?
The canonical SMILES for methyl 2-(7,7-difluoroheptylsulfanyl)acetate is COC(=O)CSCCCCCCC(F)F.
What is the InChIKey of methyl 2-(7,7-difluoroheptylsulfanyl)acetate?
The InChIKey is CLQMSIOZYLIPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O2S/c1-14-10(13)8-15-7-5-3-2-4-6-9(11)12/h9H,2-8H2,1H3.
What are the key properties of methyl 2-(7,7-difluoroheptylsulfanyl)acetate?
methyl 2-(7,7-difluoroheptylsulfanyl)acetate has a molecular weight of 240.31 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7,7-difluoroheptylsulfanyl)acetate is sourced from PubChem (CID 123810834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).