1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C16H15F2NOS — CID 24784549

IUPAC1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c(SCc3c(F)cccc3F)[nH]1)CCCC2
InChIInChI=1S/C16H15F2NOS/c17-13-6-3-7-14(18)12(13)9-21-16-11-5-2-1-4-10(11)8-15(20)19-16/h3,6-8H,1-2,4-5,9H2,(H,19,20)
InChIKeyXYZQXUAJJNFYRP-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.82
Rot. Bonds3

About 1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 24784549) has the molecular formula C16H15F2NOS and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID24784549
Molecular FormulaC16H15F2NOS
Molecular Weight307.37 g/mol
Exact Mass307.08
IUPAC Name1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c(SCc3c(F)cccc3F)[nH]1)CCCC2
InChIInChI=1S/C16H15F2NOS/c17-13-6-3-7-14(18)12(13)9-21-16-11-5-2-1-4-10(11)8-15(20)19-16/h3,6-8H,1-2,4-5,9H2,(H,19,20)
InChIKeyXYZQXUAJJNFYRP-UHFFFAOYSA-N
XLogP3.82
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 24784549) is 1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is O=c1cc2c(c(SCc3c(F)cccc3F)[nH]1)CCCC2.
What is the InChIKey of 1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is XYZQXUAJJNFYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NOS/c17-13-6-3-7-14(18)12(13)9-21-16-11-5-2-1-4-10(11)8-15(20)19-16/h3,6-8H,1-2,4-5,9H2,(H,19,20).
What are the key properties of 1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 307.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 24784549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).