2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one

C11H11NO3S — CID 154548481

IUPAC2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one
SMILES[H]/N=C1\C=C(S(C)(=O)=O)C2=CCCC=C2C1=O
InChIInChI=1S/C11H11NO3S/c1-16(14,15)10-6-9(12)11(13)8-5-3-2-4-7(8)10/h4-6,12H,2-3H2,1H3/b12-9+
InChIKeyDZXYPIUBWQICFU-FMIVXFBMSA-N
MW237.28 g/mol
LogP1.16
Rot. Bonds1

About 2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one

2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one (PubChem CID 154548481) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one
PubChem CID154548481
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one
SMILES[H]/N=C1\C=C(S(C)(=O)=O)C2=CCCC=C2C1=O
InChIInChI=1S/C11H11NO3S/c1-16(14,15)10-6-9(12)11(13)8-5-3-2-4-7(8)10/h4-6,12H,2-3H2,1H3/b12-9+
InChIKeyDZXYPIUBWQICFU-FMIVXFBMSA-N
XLogP1.16
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one?
The IUPAC name of 2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one (CID 154548481) is 2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one.
What is the SMILES notation for 2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one?
The canonical SMILES for 2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one is [H]/N=C1\C=C(S(C)(=O)=O)C2=CCCC=C2C1=O.
What is the InChIKey of 2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one?
The InChIKey is DZXYPIUBWQICFU-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-16(14,15)10-6-9(12)11(13)8-5-3-2-4-7(8)10/h4-6,12H,2-3H2,1H3/b12-9+.
What are the key properties of 2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one?
2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one has a molecular weight of 237.28 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4-methylsulfonyl-6,7-dihydronaphthalen-1-one is sourced from PubChem (CID 154548481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).