methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate

C14H18FNO2S — CID 79050358

IUPACmethyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate
SMILESCOC(=O)C1(Nc2cc(C)cc(F)c2)CCSCC1
InChIInChI=1S/C14H18FNO2S/c1-10-7-11(15)9-12(8-10)16-14(13(17)18-2)3-5-19-6-4-14/h7-9,16H,3-6H2,1-2H3
InChIKeyNZIDCMRQBOGOBJ-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.98
Rot. Bonds3

About methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate

methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate (PubChem CID 79050358) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate
PubChem CID79050358
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Namemethyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate
SMILESCOC(=O)C1(Nc2cc(C)cc(F)c2)CCSCC1
InChIInChI=1S/C14H18FNO2S/c1-10-7-11(15)9-12(8-10)16-14(13(17)18-2)3-5-19-6-4-14/h7-9,16H,3-6H2,1-2H3
InChIKeyNZIDCMRQBOGOBJ-UHFFFAOYSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate?
The IUPAC name of methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate (CID 79050358) is methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate.
What is the SMILES notation for methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate?
The canonical SMILES for methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate is COC(=O)C1(Nc2cc(C)cc(F)c2)CCSCC1.
What is the InChIKey of methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate?
The InChIKey is NZIDCMRQBOGOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-10-7-11(15)9-12(8-10)16-14(13(17)18-2)3-5-19-6-4-14/h7-9,16H,3-6H2,1-2H3.
What are the key properties of methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate?
methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate is sourced from PubChem (CID 79050358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).