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

C11H17NO3S — CID 98156203

IUPACethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate
SMILESCCOC(=O)CS[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H17NO3S/c1-2-15-9(13)6-16-11-8-4-3-7(5-8)10(11)12-14/h7-8,11,14H,2-6H2,1H3/b12-10+/t7-,8-,11+/m0/s1
InChIKeyLHRMVOAHEZYIAH-ZBMYNHBFSA-N
MW243.33 g/mol
LogP1.91
Rot. Bonds4

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

ethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate (PubChem CID 98156203) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is ethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate
PubChem CID98156203
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Nameethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate
SMILESCCOC(=O)CS[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H17NO3S/c1-2-15-9(13)6-16-11-8-4-3-7(5-8)10(11)12-14/h7-8,11,14H,2-6H2,1H3/b12-10+/t7-,8-,11+/m0/s1
InChIKeyLHRMVOAHEZYIAH-ZBMYNHBFSA-N
XLogP1.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.91
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 ethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate (CID 98156203) is ethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate is CCOC(=O)CS[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2.
What is the InChIKey of ethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate?
The InChIKey is LHRMVOAHEZYIAH-ZBMYNHBFSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-2-15-9(13)6-16-11-8-4-3-7(5-8)10(11)12-14/h7-8,11,14H,2-6H2,1H3/b12-10+/t7-,8-,11+/m0/s1.
What are the key properties of ethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate?
ethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate has a molecular weight of 243.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate is sourced from PubChem (CID 98156203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).