1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone

C15H18O3S — CID 10707728

IUPAC1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone
SMILESCO[C@H]1C=C(S(=O)c2ccccc2)CC[C@H]1C(C)=O
InChIInChI=1S/C15H18O3S/c1-11(16)14-9-8-13(10-15(14)18-2)19(17)12-6-4-3-5-7-12/h3-7,10,14-15H,8-9H2,1-2H3/t14-,15-,19?/m0/s1
InChIKeyJENKKHGDSAVBIH-YIYRCGFGSA-N
MW278.37 g/mol
LogP2.69
Rot. Bonds4

About 1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone

1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone (PubChem CID 10707728) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone
PubChem CID10707728
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone
SMILESCO[C@H]1C=C(S(=O)c2ccccc2)CC[C@H]1C(C)=O
InChIInChI=1S/C15H18O3S/c1-11(16)14-9-8-13(10-15(14)18-2)19(17)12-6-4-3-5-7-12/h3-7,10,14-15H,8-9H2,1-2H3/t14-,15-,19?/m0/s1
InChIKeyJENKKHGDSAVBIH-YIYRCGFGSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone with MolForge

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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
1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
CID 134865384
1-[6-(Benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone
CID 134880228
(1S,2R,4R,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134936466
4-Methoxy-6-(4-methylphenyl)sulfinylhexan-2-one
CID 20802087
6-(Benzenesulfinyl)-4-methoxyhexan-2-one
CID 23531610
6-(Benzenesulfinyl)-4-methoxyhexan-2-one;methane
CID 159877361
methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate
CID 10565740
diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate
CID 10667479
diethyl (1S,2S,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate
CID 10691204
diethyl (1S,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate
CID 10762329

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone (CID 10707728) is 1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone is CO[C@H]1C=C(S(=O)c2ccccc2)CC[C@H]1C(C)=O.
What is the InChIKey of 1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone?
The InChIKey is JENKKHGDSAVBIH-YIYRCGFGSA-N. The full InChI is InChI=1S/C15H18O3S/c1-11(16)14-9-8-13(10-15(14)18-2)19(17)12-6-4-3-5-7-12/h3-7,10,14-15H,8-9H2,1-2H3/t14-,15-,19?/m0/s1.
What are the key properties of 1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone?
1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone has a molecular weight of 278.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 10707728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).