methyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate

C10H15NO3S — CID 98156200

IUPACmethyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate
SMILESCOC(=O)CS[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C10H15NO3S/c1-14-8(12)5-15-10-7-3-2-6(4-7)9(10)11-13/h6-7,10,13H,2-5H2,1H3/b11-9+/t6-,7-,10-/m0/s1
InChIKeyGDBLDDLRTLLQRP-LJEKWJGNSA-N
MW229.30 g/mol
LogP1.52
Rot. Bonds3

About methyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate

methyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate (PubChem CID 98156200) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is methyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate
PubChem CID98156200
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Namemethyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate
SMILESCOC(=O)CS[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C10H15NO3S/c1-14-8(12)5-15-10-7-3-2-6(4-7)9(10)11-13/h6-7,10,13H,2-5H2,1H3/b11-9+/t6-,7-,10-/m0/s1
InChIKeyGDBLDDLRTLLQRP-LJEKWJGNSA-N
XLogP1.52
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate (CID 98156200) is methyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate is COC(=O)CS[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2.
What is the InChIKey of methyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate?
The InChIKey is GDBLDDLRTLLQRP-LJEKWJGNSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-14-8(12)5-15-10-7-3-2-6(4-7)9(10)11-13/h6-7,10,13H,2-5H2,1H3/b11-9+/t6-,7-,10-/m0/s1.
What are the key properties of methyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate?
methyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate has a molecular weight of 229.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate is sourced from PubChem (CID 98156200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).