(2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C8H10ClNO5S — CID 11108338

IUPAC(2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S1(=O)=O
InChIInChI=1S/C8H10ClNO5S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)16(8,14)15/h3-4,6H,1-2H3,(H,12,13)/t3-,4-,6+/m0/s1
InChIKeyFDCNRFPOQKKBGS-RVJQKOHUSA-N
MW267.69 g/mol
LogP-0.58
Rot. Bonds1

About (2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 11108338) has the molecular formula C8H10ClNO5S and a molecular weight of 267.69 g/mol. Its IUPAC name is (2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID11108338
Molecular FormulaC8H10ClNO5S
Molecular Weight267.69 g/mol
Exact Mass267.00
IUPAC Name(2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S1(=O)=O
InChIInChI=1S/C8H10ClNO5S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)16(8,14)15/h3-4,6H,1-2H3,(H,12,13)/t3-,4-,6+/m0/s1
InChIKeyFDCNRFPOQKKBGS-RVJQKOHUSA-N
XLogP-0.58
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 11108338) is (2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is FDCNRFPOQKKBGS-RVJQKOHUSA-N. The full InChI is InChI=1S/C8H10ClNO5S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)16(8,14)15/h3-4,6H,1-2H3,(H,12,13)/t3-,4-,6+/m0/s1.
What are the key properties of (2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 267.69 g/mol, XLogP of -0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 11108338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).