1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol

C10H21NO3S — CID 65153769

IUPAC1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol
SMILESCN1CCCC(O)(CCS(C)(=O)=O)CC1
InChIInChI=1S/C10H21NO3S/c1-11-7-3-4-10(12,5-8-11)6-9-15(2,13)14/h12H,3-9H2,1-2H3
InChIKeyRHJYYEWNKPVXOY-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.27
Rot. Bonds3

About 1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol

1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol (PubChem CID 65153769) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol.

Molecular Properties

Compound Name1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol
PubChem CID65153769
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol
SMILESCN1CCCC(O)(CCS(C)(=O)=O)CC1
InChIInChI=1S/C10H21NO3S/c1-11-7-3-4-10(12,5-8-11)6-9-15(2,13)14/h12H,3-9H2,1-2H3
InChIKeyRHJYYEWNKPVXOY-UHFFFAOYSA-N
XLogP0.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol?
The IUPAC name of 1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol (CID 65153769) is 1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol.
What is the SMILES notation for 1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol?
The canonical SMILES for 1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol is CN1CCCC(O)(CCS(C)(=O)=O)CC1.
What is the InChIKey of 1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol?
The InChIKey is RHJYYEWNKPVXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-11-7-3-4-10(12,5-8-11)6-9-15(2,13)14/h12H,3-9H2,1-2H3.
What are the key properties of 1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol?
1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol has a molecular weight of 235.35 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylsulfonylethyl)azepan-4-ol is sourced from PubChem (CID 65153769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).