1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene

C20H30O2S — CID 11782607

IUPAC1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene
SMILESC=CC[C@H](C[C@@]1(OC)CCCC[C@@H]1Sc1ccc(C)cc1)OC
InChIInChI=1S/C20H30O2S/c1-5-8-17(21-3)15-20(22-4)14-7-6-9-19(20)23-18-12-10-16(2)11-13-18/h5,10-13,17,19H,1,6-9,14-15H2,2-4H3/t17-,19+,20+/m1/s1
InChIKeyMDULECVYBFTBLH-HOJAQTOUSA-N
MW334.53 g/mol
LogP5.40
Rot. Bonds8

About 1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene

1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene (PubChem CID 11782607) has the molecular formula C20H30O2S and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene
PubChem CID11782607
Molecular FormulaC20H30O2S
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene
SMILESC=CC[C@H](C[C@@]1(OC)CCCC[C@@H]1Sc1ccc(C)cc1)OC
InChIInChI=1S/C20H30O2S/c1-5-8-17(21-3)15-20(22-4)14-7-6-9-19(20)23-18-12-10-16(2)11-13-18/h5,10-13,17,19H,1,6-9,14-15H2,2-4H3/t17-,19+,20+/m1/s1
InChIKeyMDULECVYBFTBLH-HOJAQTOUSA-N
XLogP5.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
CID 11064924
1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene
CID 15504179
(2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane
CID 102439588
[2-(Benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene
CID 10860113
1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene
CID 10914201
3-(1'-Methoxy-2'-p-tolylthiopropyl)oxane
CID 15627224
(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol
CID 51032434
(2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane
CID 134892782
1-Phenyl-1-phenylsulfanylbutan-2-ol
CID 134904927
(2S,3R)-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]-4-phenyl-3,6-dihydro-2H-pyran
CID 134927933

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene?
The IUPAC name of 1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene (CID 11782607) is 1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene?
The canonical SMILES for 1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene is C=CC[C@H](C[C@@]1(OC)CCCC[C@@H]1Sc1ccc(C)cc1)OC.
What is the InChIKey of 1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene?
The InChIKey is MDULECVYBFTBLH-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H30O2S/c1-5-8-17(21-3)15-20(22-4)14-7-6-9-19(20)23-18-12-10-16(2)11-13-18/h5,10-13,17,19H,1,6-9,14-15H2,2-4H3/t17-,19+,20+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene?
1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene has a molecular weight of 334.53 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene is sourced from PubChem (CID 11782607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).