(1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene

C8H12O3S — CID 137332146

IUPAC(1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene
SMILESCSCO[C@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C8H12O3S/c1-12-5-10-7-3-2-6-4-9-8(7)11-6/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyVOQPICXKGJXPGW-BIIVOSGPSA-N
MW188.25 g/mol
LogP1.00
Rot. Bonds3

About (1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene

(1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene (PubChem CID 137332146) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene
PubChem CID137332146
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene
SMILESCSCO[C@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C8H12O3S/c1-12-5-10-7-3-2-6-4-9-8(7)11-6/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyVOQPICXKGJXPGW-BIIVOSGPSA-N
XLogP1.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6,8-Dioxabicyclo[3.2.1]oct-3-ene
CID 557134
6,8-Dioxabicyclo[3.2.1]oct-2-ene
CID 13438401
1,6-anhydro-3,4-dideoxy-2-O-methyl-beta-d-threo-hex-3-enopyranose
CID 21595655
(1s,4s,5r)-4-Methyl-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene
CID 129757006
(1s,4s,5r)-4-Methoxy-4-methyl-6,8-dioxabicyclo-[3.2.1]oct-2-ene
CID 129757385
2-[(E,4S)-4-ethoxypent-1-enyl]-1,3-dioxolane
CID 134964276
(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-3-ene
CID 11040656
(1R,5S)-6,8-dioxabicyclo[3.2.1]oct-3-ene
CID 101638016
4-Methoxy-6,8-dioxabicyclo[3.2.1]oct-2-ene
CID 14850329
1,6-anhydro-3,4-dideoxy-2-O-mesyl-beta-D-threo-hex-3-enopyranose
CID 15108970
(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-ene
CID 67877435
[(6E)-2-methyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] methylsulfanylformate
CID 90182576

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene (CID 137332146) is (1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene is CSCO[C@H]1C=C[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene?
The InChIKey is VOQPICXKGJXPGW-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H12O3S/c1-12-5-10-7-3-2-6-4-9-8(7)11-6/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+/m0/s1.
What are the key properties of (1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene?
(1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene has a molecular weight of 188.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-(methylsulfanylmethoxy)-6,8-dioxabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 137332146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).