methyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate

C8H10O2S — CID 14141695

IUPACmethyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1S[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H10O2S/c1-10-8(9)7-5-2-3-6(4-5)11-7/h2-3,5-7H,4H2,1H3/t5-,6+,7-/m1/s1
InChIKeyRZYHIVAAQFESNO-DSYKOEDSSA-N
MW170.23 g/mol
LogP1.22
Rot. Bonds1

About methyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate

methyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 14141695) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is methyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID14141695
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Namemethyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1S[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H10O2S/c1-10-8(9)7-5-2-3-6(4-5)11-7/h2-3,5-7H,4H2,1H3/t5-,6+,7-/m1/s1
InChIKeyRZYHIVAAQFESNO-DSYKOEDSSA-N
XLogP1.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of methyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 14141695) is methyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for methyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is COC(=O)[C@@H]1S[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is RZYHIVAAQFESNO-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H10O2S/c1-10-8(9)7-5-2-3-6(4-5)11-7/h2-3,5-7H,4H2,1H3/t5-,6+,7-/m1/s1.
What are the key properties of methyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
methyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 170.23 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 14141695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).