3,7-dimethyl-7-methylsulfonyl-2H-azocine

C10H15NO2S — CID 163703497

IUPAC3,7-dimethyl-7-methylsulfonyl-2H-azocine
SMILESCC1=CC=CC(C)(S(C)(=O)=O)/C=N\C1
InChIInChI=1S/C10H15NO2S/c1-9-5-4-6-10(2,8-11-7-9)14(3,12)13/h4-6,8H,7H2,1-3H3/b6-4?,9-5?,11-8-
InChIKeyKDBKFHXMXNDMQU-BDWJUAIHSA-N
MW213.30 g/mol
LogP1.38
Rot. Bonds1

About 3,7-dimethyl-7-methylsulfonyl-2H-azocine

3,7-dimethyl-7-methylsulfonyl-2H-azocine (PubChem CID 163703497) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 3,7-dimethyl-7-methylsulfonyl-2H-azocine.

Molecular Properties

Compound Name3,7-dimethyl-7-methylsulfonyl-2H-azocine
PubChem CID163703497
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name3,7-dimethyl-7-methylsulfonyl-2H-azocine
SMILESCC1=CC=CC(C)(S(C)(=O)=O)/C=N\C1
InChIInChI=1S/C10H15NO2S/c1-9-5-4-6-10(2,8-11-7-9)14(3,12)13/h4-6,8H,7H2,1-3H3/b6-4?,9-5?,11-8-
InChIKeyKDBKFHXMXNDMQU-BDWJUAIHSA-N
XLogP1.38
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine
CID 142030269
(2E,4E)-N-methyl-4-methylsulfonyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine
CID 144047019
3,3-Dimethyl-6-methylsulfonylazepine
CID 144047773
(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-5-(methylsulfonylmethyl)pyridine
CID 142246195
(E)-N-((2E,4E)-Hepta-2,4-dien-1-yl)-2-(methylsulfonyl)ethan-1-imine
CID 163323755

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-7-methylsulfonyl-2H-azocine?
The IUPAC name of 3,7-dimethyl-7-methylsulfonyl-2H-azocine (CID 163703497) is 3,7-dimethyl-7-methylsulfonyl-2H-azocine.
What is the SMILES notation for 3,7-dimethyl-7-methylsulfonyl-2H-azocine?
The canonical SMILES for 3,7-dimethyl-7-methylsulfonyl-2H-azocine is CC1=CC=CC(C)(S(C)(=O)=O)/C=N\C1.
What is the InChIKey of 3,7-dimethyl-7-methylsulfonyl-2H-azocine?
The InChIKey is KDBKFHXMXNDMQU-BDWJUAIHSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-9-5-4-6-10(2,8-11-7-9)14(3,12)13/h4-6,8H,7H2,1-3H3/b6-4?,9-5?,11-8-.
What are the key properties of 3,7-dimethyl-7-methylsulfonyl-2H-azocine?
3,7-dimethyl-7-methylsulfonyl-2H-azocine has a molecular weight of 213.30 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-7-methylsulfonyl-2H-azocine is sourced from PubChem (CID 163703497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).