(2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde

C8H10ClNO2S — CID 130997130

IUPAC(2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde
SMILESCC1(C)S[C@@H]2[C@@H](Cl)C(=O)N2[C@H]1C=O
InChIInChI=1S/C8H10ClNO2S/c1-8(2)4(3-11)10-6(12)5(9)7(10)13-8/h3-5,7H,1-2H3/t4-,5-,7+/m0/s1
InChIKeyISXMIFRXHPCCKR-KZLJYQGOSA-N
MW219.69 g/mol
LogP0.86
Rot. Bonds1

About (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde

(2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde (PubChem CID 130997130) has the molecular formula C8H10ClNO2S and a molecular weight of 219.69 g/mol. Its IUPAC name is (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde
PubChem CID130997130
Molecular FormulaC8H10ClNO2S
Molecular Weight219.69 g/mol
Exact Mass219.01
IUPAC Name(2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde
SMILESCC1(C)S[C@@H]2[C@@H](Cl)C(=O)N2[C@H]1C=O
InChIInChI=1S/C8H10ClNO2S/c1-8(2)4(3-11)10-6(12)5(9)7(10)13-8/h3-5,7H,1-2H3/t4-,5-,7+/m0/s1
InChIKeyISXMIFRXHPCCKR-KZLJYQGOSA-N
XLogP0.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.69
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde?
The IUPAC name of (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde (CID 130997130) is (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde.
What is the SMILES notation for (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde?
The canonical SMILES for (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde is CC1(C)S[C@@H]2[C@@H](Cl)C(=O)N2[C@H]1C=O.
What is the InChIKey of (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde?
The InChIKey is ISXMIFRXHPCCKR-KZLJYQGOSA-N. The full InChI is InChI=1S/C8H10ClNO2S/c1-8(2)4(3-11)10-6(12)5(9)7(10)13-8/h3-5,7H,1-2H3/t4-,5-,7+/m0/s1.
What are the key properties of (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde?
(2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde has a molecular weight of 219.69 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde is sourced from PubChem (CID 130997130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).