2-amino-5,5-dimethyl-1,4-oxathiepan-7-one

C7H13NO2S — CID 18679250

IUPAC2-amino-5,5-dimethyl-1,4-oxathiepan-7-one
SMILESCC1(C)CC(=O)OC(N)CS1
InChIInChI=1S/C7H13NO2S/c1-7(2)3-6(9)10-5(8)4-11-7/h5H,3-4,8H2,1-2H3
InChIKeySJVUNXXQJJATJS-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.73
Rot. Bonds

About 2-amino-5,5-dimethyl-1,4-oxathiepan-7-one

2-amino-5,5-dimethyl-1,4-oxathiepan-7-one (PubChem CID 18679250) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-amino-5,5-dimethyl-1,4-oxathiepan-7-one.

Molecular Properties

Compound Name2-amino-5,5-dimethyl-1,4-oxathiepan-7-one
PubChem CID18679250
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-amino-5,5-dimethyl-1,4-oxathiepan-7-one
SMILESCC1(C)CC(=O)OC(N)CS1
InChIInChI=1S/C7H13NO2S/c1-7(2)3-6(9)10-5(8)4-11-7/h5H,3-4,8H2,1-2H3
InChIKeySJVUNXXQJJATJS-UHFFFAOYSA-N
XLogP0.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5,5-dimethyl-1,4-oxathiepan-7-one?
The IUPAC name of 2-amino-5,5-dimethyl-1,4-oxathiepan-7-one (CID 18679250) is 2-amino-5,5-dimethyl-1,4-oxathiepan-7-one.
What is the SMILES notation for 2-amino-5,5-dimethyl-1,4-oxathiepan-7-one?
The canonical SMILES for 2-amino-5,5-dimethyl-1,4-oxathiepan-7-one is CC1(C)CC(=O)OC(N)CS1.
What is the InChIKey of 2-amino-5,5-dimethyl-1,4-oxathiepan-7-one?
The InChIKey is SJVUNXXQJJATJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-7(2)3-6(9)10-5(8)4-11-7/h5H,3-4,8H2,1-2H3.
What are the key properties of 2-amino-5,5-dimethyl-1,4-oxathiepan-7-one?
2-amino-5,5-dimethyl-1,4-oxathiepan-7-one has a molecular weight of 175.25 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,5-dimethyl-1,4-oxathiepan-7-one is sourced from PubChem (CID 18679250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).