ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate

C8H10O2S — CID 58544245

IUPACethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C=CS[C@@H]21
InChIInChI=1S/C8H10O2S/c1-2-10-8(9)6-5-3-4-11-7(5)6/h3-7H,2H2,1H3/t5-,6+,7-/m0/s1
InChIKeyZHXHLYDMOZWCRU-XVMARJQXSA-N
MW170.23 g/mol
LogP1.42
Rot. Bonds2

About ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate

ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate (PubChem CID 58544245) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate
PubChem CID58544245
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Nameethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C=CS[C@@H]21
InChIInChI=1S/C8H10O2S/c1-2-10-8(9)6-5-3-4-11-7(5)6/h3-7H,2H2,1H3/t5-,6+,7-/m0/s1
InChIKeyZHXHLYDMOZWCRU-XVMARJQXSA-N
XLogP1.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate?
The IUPAC name of ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate (CID 58544245) is ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate.
What is the SMILES notation for ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate?
The canonical SMILES for ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2C=CS[C@@H]21.
What is the InChIKey of ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate?
The InChIKey is ZHXHLYDMOZWCRU-XVMARJQXSA-N. The full InChI is InChI=1S/C8H10O2S/c1-2-10-8(9)6-5-3-4-11-7(5)6/h3-7H,2H2,1H3/t5-,6+,7-/m0/s1.
What are the key properties of ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate?
ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate has a molecular weight of 170.23 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,6S)-2-thiabicyclo[3.1.0]hex-3-ene-6-carboxylate is sourced from PubChem (CID 58544245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).