ethyl 2-fluoro-2-pentylsulfanylacetate

C9H17FO2S — CID 107746160

IUPACethyl 2-fluoro-2-pentylsulfanylacetate
SMILESCCCCCSC(F)C(=O)OCC
InChIInChI=1S/C9H17FO2S/c1-3-5-6-7-13-8(10)9(11)12-4-2/h8H,3-7H2,1-2H3
InChIKeyNZTHBBBFIQBCME-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.77
Rot. Bonds7

About ethyl 2-fluoro-2-pentylsulfanylacetate

ethyl 2-fluoro-2-pentylsulfanylacetate (PubChem CID 107746160) has the molecular formula C9H17FO2S and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl 2-fluoro-2-pentylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-pentylsulfanylacetate
PubChem CID107746160
Molecular FormulaC9H17FO2S
Molecular Weight208.30 g/mol
Exact Mass208.09
IUPAC Nameethyl 2-fluoro-2-pentylsulfanylacetate
SMILESCCCCCSC(F)C(=O)OCC
InChIInChI=1S/C9H17FO2S/c1-3-5-6-7-13-8(10)9(11)12-4-2/h8H,3-7H2,1-2H3
InChIKeyNZTHBBBFIQBCME-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.77
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

ethyl 2-fluoro-2-(2-methoxy-2-oxoethyl)sulfanylacetate
CID 79357443
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
ethyl 3-octylsulfanylbutanoate
CID 101473802
ethyl (2R)-2-fluoroheptanoate
CID 102068873
ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate
CID 107770116
ethyl 2-fluoro-2-octoxyacetate
CID 79357216
ethyl acetate;decakis(hexane)
CID 173035239
ethyl acetate;(hexane)
CID 173056685
1-(difluoromethylsulfanyl)hexane
CID 162535464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-pentylsulfanylacetate?
The IUPAC name of ethyl 2-fluoro-2-pentylsulfanylacetate (CID 107746160) is ethyl 2-fluoro-2-pentylsulfanylacetate.
What is the SMILES notation for ethyl 2-fluoro-2-pentylsulfanylacetate?
The canonical SMILES for ethyl 2-fluoro-2-pentylsulfanylacetate is CCCCCSC(F)C(=O)OCC.
What is the InChIKey of ethyl 2-fluoro-2-pentylsulfanylacetate?
The InChIKey is NZTHBBBFIQBCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2S/c1-3-5-6-7-13-8(10)9(11)12-4-2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-pentylsulfanylacetate?
ethyl 2-fluoro-2-pentylsulfanylacetate has a molecular weight of 208.30 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-pentylsulfanylacetate is sourced from PubChem (CID 107746160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).