4-[(3,4-difluorophenyl)methyl]thiomorpholine

C11H13F2NS — CID 792677

IUPAC4-[(3,4-difluorophenyl)methyl]thiomorpholine
SMILESFc1ccc(CN2CCSCC2)cc1F
InChIInChI=1S/C11H13F2NS/c12-10-2-1-9(7-11(10)13)8-14-3-5-15-6-4-14/h1-2,7H,3-6,8H2
InChIKeyMSQZYJIPOLUJHP-UHFFFAOYSA-N
MW229.29 g/mol
LogP2.51
Rot. Bonds2

About 4-[(3,4-difluorophenyl)methyl]thiomorpholine

4-[(3,4-difluorophenyl)methyl]thiomorpholine (PubChem CID 792677) has the molecular formula C11H13F2NS and a molecular weight of 229.29 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl]thiomorpholine
PubChem CID792677
Molecular FormulaC11H13F2NS
Molecular Weight229.29 g/mol
Exact Mass229.07
IUPAC Name4-[(3,4-difluorophenyl)methyl]thiomorpholine
SMILESFc1ccc(CN2CCSCC2)cc1F
InChIInChI=1S/C11H13F2NS/c12-10-2-1-9(7-11(10)13)8-14-3-5-15-6-4-14/h1-2,7H,3-6,8H2
InChIKeyMSQZYJIPOLUJHP-UHFFFAOYSA-N
XLogP2.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl]thiomorpholine?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl]thiomorpholine (CID 792677) is 4-[(3,4-difluorophenyl)methyl]thiomorpholine.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]thiomorpholine?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]thiomorpholine is Fc1ccc(CN2CCSCC2)cc1F.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]thiomorpholine?
The InChIKey is MSQZYJIPOLUJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NS/c12-10-2-1-9(7-11(10)13)8-14-3-5-15-6-4-14/h1-2,7H,3-6,8H2.
What are the key properties of 4-[(3,4-difluorophenyl)methyl]thiomorpholine?
4-[(3,4-difluorophenyl)methyl]thiomorpholine has a molecular weight of 229.29 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl]thiomorpholine is sourced from PubChem (CID 792677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).