4-(2-methylsulfonylethyl)-1-propylazepan-4-ol

C12H25NO3S — CID 65153668

IUPAC4-(2-methylsulfonylethyl)-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO3S/c1-3-8-13-9-4-5-12(14,6-10-13)7-11-17(2,15)16/h14H,3-11H2,1-2H3
InChIKeyKGYDAMXZPNOBHC-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.05
Rot. Bonds5

About 4-(2-methylsulfonylethyl)-1-propylazepan-4-ol

4-(2-methylsulfonylethyl)-1-propylazepan-4-ol (PubChem CID 65153668) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 4-(2-methylsulfonylethyl)-1-propylazepan-4-ol.

Molecular Properties

Compound Name4-(2-methylsulfonylethyl)-1-propylazepan-4-ol
PubChem CID65153668
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name4-(2-methylsulfonylethyl)-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO3S/c1-3-8-13-9-4-5-12(14,6-10-13)7-11-17(2,15)16/h14H,3-11H2,1-2H3
InChIKeyKGYDAMXZPNOBHC-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 4-(2-methylsulfonylethyl)-1-propylazepan-4-ol?
The IUPAC name of 4-(2-methylsulfonylethyl)-1-propylazepan-4-ol (CID 65153668) is 4-(2-methylsulfonylethyl)-1-propylazepan-4-ol.
What is the SMILES notation for 4-(2-methylsulfonylethyl)-1-propylazepan-4-ol?
The canonical SMILES for 4-(2-methylsulfonylethyl)-1-propylazepan-4-ol is CCCN1CCCC(O)(CCS(C)(=O)=O)CC1.
What is the InChIKey of 4-(2-methylsulfonylethyl)-1-propylazepan-4-ol?
The InChIKey is KGYDAMXZPNOBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-3-8-13-9-4-5-12(14,6-10-13)7-11-17(2,15)16/h14H,3-11H2,1-2H3.
What are the key properties of 4-(2-methylsulfonylethyl)-1-propylazepan-4-ol?
4-(2-methylsulfonylethyl)-1-propylazepan-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 4-(2-methylsulfonylethyl)-1-propylazepan-4-ol is sourced from PubChem (CID 65153668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).