(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C14H20BrNO5S — CID 22868154

IUPAC(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCOC(C(=O)C(C)(C)C)C1=C(CBr)CS(=O)(=O)[C@H]2CC(=O)N12
InChIInChI=1S/C14H20BrNO5S/c1-14(2,3)13(18)12(21-4)11-8(6-15)7-22(19,20)10-5-9(17)16(10)11/h10,12H,5-7H2,1-4H3/t10-,12?/m0/s1
InChIKeyTZPVJXYKIWZYMS-NUHJPDEHSA-N
MW394.29 g/mol
LogP1.25
Rot. Bonds4

About (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 22868154) has the molecular formula C14H20BrNO5S and a molecular weight of 394.29 g/mol. Its IUPAC name is (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID22868154
Molecular FormulaC14H20BrNO5S
Molecular Weight394.29 g/mol
Exact Mass393.02
IUPAC Name(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCOC(C(=O)C(C)(C)C)C1=C(CBr)CS(=O)(=O)[C@H]2CC(=O)N12
InChIInChI=1S/C14H20BrNO5S/c1-14(2,3)13(18)12(21-4)11-8(6-15)7-22(19,20)10-5-9(17)16(10)11/h10,12H,5-7H2,1-4H3/t10-,12?/m0/s1
InChIKeyTZPVJXYKIWZYMS-NUHJPDEHSA-N
XLogP1.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 22868154) is (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is COC(C(=O)C(C)(C)C)C1=C(CBr)CS(=O)(=O)[C@H]2CC(=O)N12.
What is the InChIKey of (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is TZPVJXYKIWZYMS-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H20BrNO5S/c1-14(2,3)13(18)12(21-4)11-8(6-15)7-22(19,20)10-5-9(17)16(10)11/h10,12H,5-7H2,1-4H3/t10-,12?/m0/s1.
What are the key properties of (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 394.29 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 22868154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).