2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine

C12H15F2NS — CID 82293845

IUPAC2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine
SMILESCC1NCCSC1Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NS/c1-8-12(16-5-4-15-8)7-9-2-3-10(13)11(14)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyRCHMCMYHDGXIQH-UHFFFAOYSA-N
MW243.32 g/mol
LogP2.60
Rot. Bonds2

About 2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine

2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine (PubChem CID 82293845) has the molecular formula C12H15F2NS and a molecular weight of 243.32 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine
PubChem CID82293845
Molecular FormulaC12H15F2NS
Molecular Weight243.32 g/mol
Exact Mass243.09
IUPAC Name2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine
SMILESCC1NCCSC1Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NS/c1-8-12(16-5-4-15-8)7-9-2-3-10(13)11(14)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyRCHMCMYHDGXIQH-UHFFFAOYSA-N
XLogP2.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine (CID 82293845) is 2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine is CC1NCCSC1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine?
The InChIKey is RCHMCMYHDGXIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NS/c1-8-12(16-5-4-15-8)7-9-2-3-10(13)11(14)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine?
2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine has a molecular weight of 243.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-3-methylthiomorpholine is sourced from PubChem (CID 82293845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).