7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

C10H13NO2S — CID 175981728

IUPAC7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILES[2H]c1ccc2c(c1)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C10H13NO2S/c1-14(12,13)11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3/i3D
InChIKeyFKKMAKWPSSRSFE-WFVSFCRTSA-N
MW212.29 g/mol
LogP1.00
Rot. Bonds1

About 7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 175981728) has the molecular formula C10H13NO2S and a molecular weight of 212.29 g/mol. Its IUPAC name is 7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID175981728
Molecular FormulaC10H13NO2S
Molecular Weight212.29 g/mol
Exact Mass212.07
IUPAC Name7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILES[2H]c1ccc2c(c1)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C10H13NO2S/c1-14(12,13)11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3/i3D
InChIKeyFKKMAKWPSSRSFE-WFVSFCRTSA-N
XLogP1.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 175981728) is 7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is [2H]c1ccc2c(c1)CN(S(C)(=O)=O)CC2.
What is the InChIKey of 7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FKKMAKWPSSRSFE-WFVSFCRTSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-14(12,13)11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3/i3D.
What are the key properties of 7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 212.29 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 175981728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).