1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol

C11H23NO3S — CID 65153662

IUPAC1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol
SMILESCN1CCCC(O)(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C11H23NO3S/c1-12-8-3-5-11(13,7-9-12)6-4-10-16(2,14)15/h13H,3-10H2,1-2H3
InChIKeyLOMZRSHSHXGSSL-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.66
Rot. Bonds4

About 1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol

1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol (PubChem CID 65153662) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol.

Molecular Properties

Compound Name1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol
PubChem CID65153662
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol
SMILESCN1CCCC(O)(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C11H23NO3S/c1-12-8-3-5-11(13,7-9-12)6-4-10-16(2,14)15/h13H,3-10H2,1-2H3
InChIKeyLOMZRSHSHXGSSL-UHFFFAOYSA-N
XLogP0.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol?
The IUPAC name of 1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol (CID 65153662) is 1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol.
What is the SMILES notation for 1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol?
The canonical SMILES for 1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol is CN1CCCC(O)(CCCS(C)(=O)=O)CC1.
What is the InChIKey of 1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol?
The InChIKey is LOMZRSHSHXGSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-12-8-3-5-11(13,7-9-12)6-4-10-16(2,14)15/h13H,3-10H2,1-2H3.
What are the key properties of 1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol?
1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol has a molecular weight of 249.38 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylsulfonylpropyl)azepan-4-ol is sourced from PubChem (CID 65153662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).