(1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene

C13H14OS — CID 12024161

IUPAC(1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC[C@H]1C[C@@H]2O[C@H]1C=C2Sc1ccccc1
InChIInChI=1S/C13H14OS/c1-9-7-12-13(8-11(9)14-12)15-10-5-3-2-4-6-10/h2-6,8-9,11-12H,7H2,1H3/t9-,11-,12-/m0/s1
InChIKeyAYFLAROGGVDBFS-DLOVCJGASA-N
MW218.32 g/mol
LogP3.47
Rot. Bonds2

About (1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene

(1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 12024161) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is (1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID12024161
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name(1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC[C@H]1C[C@@H]2O[C@H]1C=C2Sc1ccccc1
InChIInChI=1S/C13H14OS/c1-9-7-12-13(8-11(9)14-12)15-10-5-3-2-4-6-10/h2-6,8-9,11-12H,7H2,1H3/t9-,11-,12-/m0/s1
InChIKeyAYFLAROGGVDBFS-DLOVCJGASA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,6S)-6-ethyl-3-methoxycyclohexen-1-yl]sulfonylbenzene
CID 10356327
[(3S,6S)-3-methoxy-6-methylcyclohexen-1-yl]sulfonylbenzene
CID 11777707
(1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 10988709
2,2-Dimethyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171788
2,2-Dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene
CID 13171789
2,2-Dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171790
14-Phenylsulfanyl-6-oxadispiro[4.1.57.25]tetradec-13-ene
CID 13171792
[(1R,5R)-5-methoxycyclohex-3-en-1-yl]methylsulfanylbenzene
CID 134931452
(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene
CID 134936548
(3R,4S)-2,2,4-trimethyl-3-phenylsulfanyloxolane
CID 10537021
(2R,3R,4S)-2-ethyl-4-methyl-3-phenylsulfanyloxolane
CID 10656676
(2S,3R,4R)-2-ethyl-2,4-dimethyl-3-phenylsulfanyloxolane
CID 10681320

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 12024161) is (1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene is C[C@H]1C[C@@H]2O[C@H]1C=C2Sc1ccccc1.
What is the InChIKey of (1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is AYFLAROGGVDBFS-DLOVCJGASA-N. The full InChI is InChI=1S/C13H14OS/c1-9-7-12-13(8-11(9)14-12)15-10-5-3-2-4-6-10/h2-6,8-9,11-12H,7H2,1H3/t9-,11-,12-/m0/s1.
What are the key properties of (1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene?
(1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 218.32 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 12024161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).