2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C8H13NO2S — CID 130151954

IUPAC2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)SC2CC(=O)N2C1CO
InChIInChI=1S/C8H13NO2S/c1-8(2)5(4-10)9-6(11)3-7(9)12-8/h5,7,10H,3-4H2,1-2H3
InChIKeyQYGVJWPFDNYVDE-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.43
Rot. Bonds1

About 2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one

2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 130151954) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID130151954
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)SC2CC(=O)N2C1CO
InChIInChI=1S/C8H13NO2S/c1-8(2)5(4-10)9-6(11)3-7(9)12-8/h5,7,10H,3-4H2,1-2H3
InChIKeyQYGVJWPFDNYVDE-UHFFFAOYSA-N
XLogP0.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-2-amino-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 154093045
1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431117
(2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 137482442
3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 19045205
(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide
CID 70218931
2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54199762
(2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67934131
(3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22814937
1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57138237
(5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70590088
(2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873178
(2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873183

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 130151954) is 2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CC1(C)SC2CC(=O)N2C1CO.
What is the InChIKey of 2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is QYGVJWPFDNYVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-8(2)5(4-10)9-6(11)3-7(9)12-8/h5,7,10H,3-4H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 187.26 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 130151954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).