methyl 2-fluoro-2-(thian-3-yl)acetate

C8H13FO2S — CID 105446132

IUPACmethyl 2-fluoro-2-(thian-3-yl)acetate
SMILESCOC(=O)C(F)C1CCCSC1
InChIInChI=1S/C8H13FO2S/c1-11-8(10)7(9)6-3-2-4-12-5-6/h6-7H,2-5H2,1H3
InChIKeyKILQZQIBKBHDNW-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.64
Rot. Bonds2

About methyl 2-fluoro-2-(thian-3-yl)acetate

methyl 2-fluoro-2-(thian-3-yl)acetate (PubChem CID 105446132) has the molecular formula C8H13FO2S and a molecular weight of 192.25 g/mol. Its IUPAC name is methyl 2-fluoro-2-(thian-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-fluoro-2-(thian-3-yl)acetate
PubChem CID105446132
Molecular FormulaC8H13FO2S
Molecular Weight192.25 g/mol
Exact Mass192.06
IUPAC Namemethyl 2-fluoro-2-(thian-3-yl)acetate
SMILESCOC(=O)C(F)C1CCCSC1
InChIInChI=1S/C8H13FO2S/c1-11-8(10)7(9)6-3-2-4-12-5-6/h6-7H,2-5H2,1H3
InChIKeyKILQZQIBKBHDNW-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 57788399
Methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87339887
Methyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87340174
Methyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340243
Methyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87340481
Methyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340640
Methyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87340916
Methyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87340977
Methyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340986
Methyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341738
Methyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87342196
Methyl 2-(6-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87342218

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-2-(thian-3-yl)acetate?
The IUPAC name of methyl 2-fluoro-2-(thian-3-yl)acetate (CID 105446132) is methyl 2-fluoro-2-(thian-3-yl)acetate.
What is the SMILES notation for methyl 2-fluoro-2-(thian-3-yl)acetate?
The canonical SMILES for methyl 2-fluoro-2-(thian-3-yl)acetate is COC(=O)C(F)C1CCCSC1.
What is the InChIKey of methyl 2-fluoro-2-(thian-3-yl)acetate?
The InChIKey is KILQZQIBKBHDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO2S/c1-11-8(10)7(9)6-3-2-4-12-5-6/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-fluoro-2-(thian-3-yl)acetate?
methyl 2-fluoro-2-(thian-3-yl)acetate has a molecular weight of 192.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-2-(thian-3-yl)acetate is sourced from PubChem (CID 105446132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).