methyl 2-fluoro-3-(thian-4-yl)propanoate

C9H15FO2S — CID 105459104

IUPACmethyl 2-fluoro-3-(thian-4-yl)propanoate
SMILESCOC(=O)C(F)CC1CCSCC1
InChIInChI=1S/C9H15FO2S/c1-12-9(11)8(10)6-7-2-4-13-5-3-7/h7-8H,2-6H2,1H3
InChIKeyUXGULQXPBPHDPO-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.03
Rot. Bonds3

About methyl 2-fluoro-3-(thian-4-yl)propanoate

methyl 2-fluoro-3-(thian-4-yl)propanoate (PubChem CID 105459104) has the molecular formula C9H15FO2S and a molecular weight of 206.28 g/mol. Its IUPAC name is methyl 2-fluoro-3-(thian-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-(thian-4-yl)propanoate
PubChem CID105459104
Molecular FormulaC9H15FO2S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Namemethyl 2-fluoro-3-(thian-4-yl)propanoate
SMILESCOC(=O)C(F)CC1CCSCC1
InChIInChI=1S/C9H15FO2S/c1-12-9(11)8(10)6-7-2-4-13-5-3-7/h7-8H,2-6H2,1H3
InChIKeyUXGULQXPBPHDPO-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.03
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-3-(thian-4-yl)propanoate?
The IUPAC name of methyl 2-fluoro-3-(thian-4-yl)propanoate (CID 105459104) is methyl 2-fluoro-3-(thian-4-yl)propanoate.
What is the SMILES notation for methyl 2-fluoro-3-(thian-4-yl)propanoate?
The canonical SMILES for methyl 2-fluoro-3-(thian-4-yl)propanoate is COC(=O)C(F)CC1CCSCC1.
What is the InChIKey of methyl 2-fluoro-3-(thian-4-yl)propanoate?
The InChIKey is UXGULQXPBPHDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2S/c1-12-9(11)8(10)6-7-2-4-13-5-3-7/h7-8H,2-6H2,1H3.
What are the key properties of methyl 2-fluoro-3-(thian-4-yl)propanoate?
methyl 2-fluoro-3-(thian-4-yl)propanoate has a molecular weight of 206.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-(thian-4-yl)propanoate is sourced from PubChem (CID 105459104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).