7,7-dimethyl-1-oxo-1,4-thiazepan-5-one

C7H13NO2S — CID 12596996

IUPAC7,7-dimethyl-1-oxo-1,4-thiazepan-5-one
SMILESCC1(C)CC(=O)NCCS1=O
InChIInChI=1S/C7H13NO2S/c1-7(2)5-6(9)8-3-4-11(7)10/h3-5H2,1-2H3,(H,8,9)
InChIKeyVOHZXIUISPTWLU-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.03
Rot. Bonds

About 7,7-dimethyl-1-oxo-1,4-thiazepan-5-one

7,7-dimethyl-1-oxo-1,4-thiazepan-5-one (PubChem CID 12596996) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 7,7-dimethyl-1-oxo-1,4-thiazepan-5-one.

Molecular Properties

Compound Name7,7-dimethyl-1-oxo-1,4-thiazepan-5-one
PubChem CID12596996
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name7,7-dimethyl-1-oxo-1,4-thiazepan-5-one
SMILESCC1(C)CC(=O)NCCS1=O
InChIInChI=1S/C7H13NO2S/c1-7(2)5-6(9)8-3-4-11(7)10/h3-5H2,1-2H3,(H,8,9)
InChIKeyVOHZXIUISPTWLU-UHFFFAOYSA-N
XLogP0.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-oxo-1,4-thiazepan-5-one?
The IUPAC name of 7,7-dimethyl-1-oxo-1,4-thiazepan-5-one (CID 12596996) is 7,7-dimethyl-1-oxo-1,4-thiazepan-5-one.
What is the SMILES notation for 7,7-dimethyl-1-oxo-1,4-thiazepan-5-one?
The canonical SMILES for 7,7-dimethyl-1-oxo-1,4-thiazepan-5-one is CC1(C)CC(=O)NCCS1=O.
What is the InChIKey of 7,7-dimethyl-1-oxo-1,4-thiazepan-5-one?
The InChIKey is VOHZXIUISPTWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-7(2)5-6(9)8-3-4-11(7)10/h3-5H2,1-2H3,(H,8,9).
What are the key properties of 7,7-dimethyl-1-oxo-1,4-thiazepan-5-one?
7,7-dimethyl-1-oxo-1,4-thiazepan-5-one has a molecular weight of 175.25 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-oxo-1,4-thiazepan-5-one is sourced from PubChem (CID 12596996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).