1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone

C18H24O3S — CID 134865384

IUPAC1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
SMILESCOCCO[C@@H]1C=C(CSc2ccccc2)CC[C@@H]1C(C)=O
InChIInChI=1S/C18H24O3S/c1-14(19)17-9-8-15(12-18(17)21-11-10-20-2)13-22-16-6-4-3-5-7-16/h3-7,12,17-18H,8-11,13H2,1-2H3/t17-,18-/m1/s1
InChIKeyYQXOXROTLGVPHO-QZTJIDSGSA-N
MW320.45 g/mol
LogP3.74
Rot. Bonds8

About 1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone

1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 134865384) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
PubChem CID134865384
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
SMILESCOCCO[C@@H]1C=C(CSc2ccccc2)CC[C@@H]1C(C)=O
InChIInChI=1S/C18H24O3S/c1-14(19)17-9-8-15(12-18(17)21-11-10-20-2)13-22-16-6-4-3-5-7-16/h3-7,12,17-18H,8-11,13H2,1-2H3/t17-,18-/m1/s1
InChIKeyYQXOXROTLGVPHO-QZTJIDSGSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,6-Dimethoxy-7-(4-tolylthio)heptan-2-one
CID 15811974
5-Methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
CID 134874868
5-Cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one
CID 134874870
6-Cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one
CID 134874912
5-Cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one
CID 134874913
6-Cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one
CID 134874957
4-Methoxy-3-methyl-5-phenylsulfanylundecan-2-one
CID 134875146
(1S,2R,4R,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134936466
(1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975546
4-Phenylthiomethyl-exo-10-oxatricyclo(5,2,1,0,(2,6))deca-4,8-dien-3-one
CID 595110
2,2-Dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one
CID 10357950
1-(2-Phenylsulfanyloxan-3-yl)propan-2-one
CID 15152044

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone (CID 134865384) is 1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone is COCCO[C@@H]1C=C(CSc2ccccc2)CC[C@@H]1C(C)=O.
What is the InChIKey of 1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is YQXOXROTLGVPHO-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H24O3S/c1-14(19)17-9-8-15(12-18(17)21-11-10-20-2)13-22-16-6-4-3-5-7-16/h3-7,12,17-18H,8-11,13H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone?
1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 320.45 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 134865384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).