4-(2,2-difluoroethyl)-2-methylthiomorpholine

C7H13F2NS — CID 130626507

IUPAC4-(2,2-difluoroethyl)-2-methylthiomorpholine
SMILESCC1CN(CC(F)F)CCS1
InChIInChI=1S/C7H13F2NS/c1-6-4-10(2-3-11-6)5-7(8)9/h6-7H,2-5H2,1H3
InChIKeyIVTBZBFZQUJZSH-UHFFFAOYSA-N
MW181.25 g/mol
LogP1.69
Rot. Bonds2

About 4-(2,2-difluoroethyl)-2-methylthiomorpholine

4-(2,2-difluoroethyl)-2-methylthiomorpholine (PubChem CID 130626507) has the molecular formula C7H13F2NS and a molecular weight of 181.25 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-2-methylthiomorpholine.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-2-methylthiomorpholine
PubChem CID130626507
Molecular FormulaC7H13F2NS
Molecular Weight181.25 g/mol
Exact Mass181.07
IUPAC Name4-(2,2-difluoroethyl)-2-methylthiomorpholine
SMILESCC1CN(CC(F)F)CCS1
InChIInChI=1S/C7H13F2NS/c1-6-4-10(2-3-11-6)5-7(8)9/h6-7H,2-5H2,1H3
InChIKeyIVTBZBFZQUJZSH-UHFFFAOYSA-N
XLogP1.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-2-methylthiomorpholine?
The IUPAC name of 4-(2,2-difluoroethyl)-2-methylthiomorpholine (CID 130626507) is 4-(2,2-difluoroethyl)-2-methylthiomorpholine.
What is the SMILES notation for 4-(2,2-difluoroethyl)-2-methylthiomorpholine?
The canonical SMILES for 4-(2,2-difluoroethyl)-2-methylthiomorpholine is CC1CN(CC(F)F)CCS1.
What is the InChIKey of 4-(2,2-difluoroethyl)-2-methylthiomorpholine?
The InChIKey is IVTBZBFZQUJZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NS/c1-6-4-10(2-3-11-6)5-7(8)9/h6-7H,2-5H2,1H3.
What are the key properties of 4-(2,2-difluoroethyl)-2-methylthiomorpholine?
4-(2,2-difluoroethyl)-2-methylthiomorpholine has a molecular weight of 181.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-2-methylthiomorpholine is sourced from PubChem (CID 130626507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).