4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol

C13H27NO3S — CID 65153559

IUPAC4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H27NO3S/c1-3-9-14-10-4-6-13(15,8-11-14)7-5-12-18(2,16)17/h15H,3-12H2,1-2H3
InChIKeyVFRJMIDKELRLKK-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.44
Rot. Bonds6

About 4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol

4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol (PubChem CID 65153559) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol.

Molecular Properties

Compound Name4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol
PubChem CID65153559
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H27NO3S/c1-3-9-14-10-4-6-13(15,8-11-14)7-5-12-18(2,16)17/h15H,3-12H2,1-2H3
InChIKeyVFRJMIDKELRLKK-UHFFFAOYSA-N
XLogP1.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol?
The IUPAC name of 4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol (CID 65153559) is 4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol.
What is the SMILES notation for 4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol?
The canonical SMILES for 4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol is CCCN1CCCC(O)(CCCS(C)(=O)=O)CC1.
What is the InChIKey of 4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol?
The InChIKey is VFRJMIDKELRLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-3-9-14-10-4-6-13(15,8-11-14)7-5-12-18(2,16)17/h15H,3-12H2,1-2H3.
What are the key properties of 4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol?
4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol has a molecular weight of 277.43 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylpropyl)-1-propylazepan-4-ol is sourced from PubChem (CID 65153559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).