methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate

C9H13F3O2S2 — CID 162409628

IUPACmethyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(CC1SCCCS1)C(F)(F)F
InChIInChI=1S/C9H13F3O2S2/c1-14-8(13)6(9(10,11)12)5-7-15-3-2-4-16-7/h6-7H,2-5H2,1H3
InChIKeyHPHYVMFAGKHKQR-UHFFFAOYSA-N
MW274.33 g/mol
LogP2.92
Rot. Bonds3

About methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate

methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate (PubChem CID 162409628) has the molecular formula C9H13F3O2S2 and a molecular weight of 274.33 g/mol. Its IUPAC name is methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate
PubChem CID162409628
Molecular FormulaC9H13F3O2S2
Molecular Weight274.33 g/mol
Exact Mass274.03
IUPAC Namemethyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(CC1SCCCS1)C(F)(F)F
InChIInChI=1S/C9H13F3O2S2/c1-14-8(13)6(9(10,11)12)5-7-15-3-2-4-16-7/h6-7H,2-5H2,1H3
InChIKeyHPHYVMFAGKHKQR-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
CID 87339793
Methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate
CID 87339878
Methyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 87339990
Methyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
CID 87340510
Butyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
CID 87340643
Methyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
CID 87340658
Methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
CID 87340807
Ethyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate
CID 87341120
Propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
CID 87341209
2-Methylpropyl 3-methyl-2-(4,4,4-trifluorobutylsulfanyl)butanoate
CID 87341310
Butyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 87341543
Ethyl 3-methyl-2-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 87341637

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate (CID 162409628) is methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate is COC(=O)C(CC1SCCCS1)C(F)(F)F.
What is the InChIKey of methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate?
The InChIKey is HPHYVMFAGKHKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2S2/c1-14-8(13)6(9(10,11)12)5-7-15-3-2-4-16-7/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate?
methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate has a molecular weight of 274.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 162409628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).