methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate

C9H12O2S — CID 66908462

IUPACmethyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate
SMILESCOC(=O)C[C@@]1(C)[C@@H]2SC=C[C@@H]21
InChIInChI=1S/C9H12O2S/c1-9(5-7(10)11-2)6-3-4-12-8(6)9/h3-4,6,8H,5H2,1-2H3/t6-,8+,9+/m0/s1
InChIKeyBTZASLBGEHXTOQ-NBEYISGCSA-N
MW184.26 g/mol
LogP1.81
Rot. Bonds2

About methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate

methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate (PubChem CID 66908462) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate
PubChem CID66908462
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Namemethyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate
SMILESCOC(=O)C[C@@]1(C)[C@@H]2SC=C[C@@H]21
InChIInChI=1S/C9H12O2S/c1-9(5-7(10)11-2)6-3-4-12-8(6)9/h3-4,6,8H,5H2,1-2H3/t6-,8+,9+/m0/s1
InChIKeyBTZASLBGEHXTOQ-NBEYISGCSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate?
The IUPAC name of methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate (CID 66908462) is methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate?
The canonical SMILES for methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate is COC(=O)C[C@@]1(C)[C@@H]2SC=C[C@@H]21.
What is the InChIKey of methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate?
The InChIKey is BTZASLBGEHXTOQ-NBEYISGCSA-N. The full InChI is InChI=1S/C9H12O2S/c1-9(5-7(10)11-2)6-3-4-12-8(6)9/h3-4,6,8H,5H2,1-2H3/t6-,8+,9+/m0/s1.
What are the key properties of methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate?
methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate has a molecular weight of 184.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5R,6R)-6-methyl-2-thiabicyclo[3.1.0]hex-3-en-6-yl]acetate is sourced from PubChem (CID 66908462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).