(3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C6H8ClNOS — CID 70593181

IUPAC(3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C[C@H]2S[C@H](CCl)CN12
InChIInChI=1S/C6H8ClNOS/c7-2-4-3-8-5(9)1-6(8)10-4/h4,6H,1-3H2/t4-,6-/m1/s1
InChIKeyRXADAPFKFFKNOM-INEUFUBQSA-N
MW177.66 g/mol
LogP0.90
Rot. Bonds1

About (3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70593181) has the molecular formula C6H8ClNOS and a molecular weight of 177.66 g/mol. Its IUPAC name is (3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID70593181
Molecular FormulaC6H8ClNOS
Molecular Weight177.66 g/mol
Exact Mass177.00
IUPAC Name(3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C[C@H]2S[C@H](CCl)CN12
InChIInChI=1S/C6H8ClNOS/c7-2-4-3-8-5(9)1-6(8)10-4/h4,6H,1-3H2/t4-,6-/m1/s1
InChIKeyRXADAPFKFFKNOM-INEUFUBQSA-N
XLogP0.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.66
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 174404775
3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 22336064
(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 67905301
(5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 142642485
(6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 67900993
(3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 67899882
4-(chloromethyl)-1-(2-phenylcyclopropyl)pyrrolidin-2-one
CID 168506461
1-(2-aminocyclohexyl)-5-oxopyrrolidine-3-sulfonamide
CID 168716381
1-[(1S,2R)-2-aminocyclohexyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716390
1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509740
(6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67366303
(6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one
CID 70480261

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70593181) is (3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is O=C1C[C@H]2S[C@H](CCl)CN12.
What is the InChIKey of (3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is RXADAPFKFFKNOM-INEUFUBQSA-N. The full InChI is InChI=1S/C6H8ClNOS/c7-2-4-3-8-5(9)1-6(8)10-4/h4,6H,1-3H2/t4-,6-/m1/s1.
What are the key properties of (3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 177.66 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70593181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).