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

C8H12ClNOS — CID 137482442

IUPAC(2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESC[C@@H]1N2C(=O)CC2S[C@@]1(C)CCl
InChIInChI=1S/C8H12ClNOS/c1-5-8(2,4-9)12-7-3-6(11)10(5)7/h5,7H,3-4H2,1-2H3/t5-,7?,8-/m0/s1
InChIKeyKOXIZYNTKHBKMO-PZICIZFRSA-N
MW205.71 g/mol
LogP1.68
Rot. Bonds1

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

(2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 137482442) has the molecular formula C8H12ClNOS and a molecular weight of 205.71 g/mol. Its IUPAC name is (2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID137482442
Molecular FormulaC8H12ClNOS
Molecular Weight205.71 g/mol
Exact Mass205.03
IUPAC Name(2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESC[C@@H]1N2C(=O)CC2S[C@@]1(C)CCl
InChIInChI=1S/C8H12ClNOS/c1-5-8(2,4-9)12-7-3-6(11)10(5)7/h5,7H,3-4H2,1-2H3/t5-,7?,8-/m0/s1
InChIKeyKOXIZYNTKHBKMO-PZICIZFRSA-N
XLogP1.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.71
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 137482442) is (2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is C[C@@H]1N2C(=O)CC2S[C@@]1(C)CCl.
What is the InChIKey of (2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is KOXIZYNTKHBKMO-PZICIZFRSA-N. The full InChI is InChI=1S/C8H12ClNOS/c1-5-8(2,4-9)12-7-3-6(11)10(5)7/h5,7H,3-4H2,1-2H3/t5-,7?,8-/m0/s1.
What are the key properties of (2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 205.71 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(chloromethyl)-2,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 137482442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).