methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate

C12H22FNO2S2 — CID 54526655

IUPACmethyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate
SMILESCOC(=O)C(C)C(CF)C1(C(C)N)SCCCS1
InChIInChI=1S/C12H22FNO2S2/c1-8(11(15)16-3)10(7-13)12(9(2)14)17-5-4-6-18-12/h8-10H,4-7,14H2,1-3H3
InChIKeyYTOYKNBPXHNILM-UHFFFAOYSA-N
MW295.44 g/mol
LogP2.29
Rot. Bonds5

About methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate

methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate (PubChem CID 54526655) has the molecular formula C12H22FNO2S2 and a molecular weight of 295.44 g/mol. Its IUPAC name is methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate
PubChem CID54526655
Molecular FormulaC12H22FNO2S2
Molecular Weight295.44 g/mol
Exact Mass295.11
IUPAC Namemethyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate
SMILESCOC(=O)C(C)C(CF)C1(C(C)N)SCCCS1
InChIInChI=1S/C12H22FNO2S2/c1-8(11(15)16-3)10(7-13)12(9(2)14)17-5-4-6-18-12/h8-10H,4-7,14H2,1-3H3
InChIKeyYTOYKNBPXHNILM-UHFFFAOYSA-N
XLogP2.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate?
The IUPAC name of methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate (CID 54526655) is methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate.
What is the SMILES notation for methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate?
The canonical SMILES for methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate is COC(=O)C(C)C(CF)C1(C(C)N)SCCCS1.
What is the InChIKey of methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate?
The InChIKey is YTOYKNBPXHNILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO2S2/c1-8(11(15)16-3)10(7-13)12(9(2)14)17-5-4-6-18-12/h8-10H,4-7,14H2,1-3H3.
What are the key properties of methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate?
methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate has a molecular weight of 295.44 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate is sourced from PubChem (CID 54526655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).