6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one

C11H21NO3S — CID 23521848

IUPAC6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one
SMILESCCCCC1(CC)CS(=O)(=O)CCNC1=O
InChIInChI=1S/C11H21NO3S/c1-3-5-6-11(4-2)9-16(14,15)8-7-12-10(11)13/h3-9H2,1-2H3,(H,12,13)
InChIKeyWCHZIPANUJJHSG-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.12
Rot. Bonds4

About 6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one

6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one (PubChem CID 23521848) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one.

Molecular Properties

Compound Name6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one
PubChem CID23521848
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one
SMILESCCCCC1(CC)CS(=O)(=O)CCNC1=O
InChIInChI=1S/C11H21NO3S/c1-3-5-6-11(4-2)9-16(14,15)8-7-12-10(11)13/h3-9H2,1-2H3,(H,12,13)
InChIKeyWCHZIPANUJJHSG-UHFFFAOYSA-N
XLogP1.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one?
The IUPAC name of 6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one (CID 23521848) is 6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one.
What is the SMILES notation for 6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one?
The canonical SMILES for 6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one is CCCCC1(CC)CS(=O)(=O)CCNC1=O.
What is the InChIKey of 6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one?
The InChIKey is WCHZIPANUJJHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-3-5-6-11(4-2)9-16(14,15)8-7-12-10(11)13/h3-9H2,1-2H3,(H,12,13).
What are the key properties of 6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one?
6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one has a molecular weight of 247.36 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one is sourced from PubChem (CID 23521848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).