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

C12H25NO3S — CID 65153558

IUPAC1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol
SMILESCCN1CCCC(O)(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO3S/c1-3-13-9-4-6-12(14,8-10-13)7-5-11-17(2,15)16/h14H,3-11H2,1-2H3
InChIKeyXKQBQRWHZOVXHI-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.05
Rot. Bonds5

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

1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol (PubChem CID 65153558) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol.

Molecular Properties

Compound Name1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol
PubChem CID65153558
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol
SMILESCCN1CCCC(O)(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO3S/c1-3-13-9-4-6-12(14,8-10-13)7-5-11-17(2,15)16/h14H,3-11H2,1-2H3
InChIKeyXKQBQRWHZOVXHI-UHFFFAOYSA-N
XLogP1.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol?
The IUPAC name of 1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol (CID 65153558) is 1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol.
What is the SMILES notation for 1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol?
The canonical SMILES for 1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol is CCN1CCCC(O)(CCCS(C)(=O)=O)CC1.
What is the InChIKey of 1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol?
The InChIKey is XKQBQRWHZOVXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-3-13-9-4-6-12(14,8-10-13)7-5-11-17(2,15)16/h14H,3-11H2,1-2H3.
What are the key properties of 1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol?
1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol has a molecular weight of 263.40 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol is sourced from PubChem (CID 65153558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).