1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene

C15H22OS — CID 135043328

IUPAC1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene
SMILESCCO[C@H]1CCCC[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C15H22OS/c1-3-16-14-6-4-5-7-15(14)17-13-10-8-12(2)9-11-13/h8-11,14-15H,3-7H2,1-2H3/t14-,15-/m0/s1
InChIKeyCLJJJLIRKGOTLW-GJZGRUSLSA-N
MW250.41 g/mol
LogP4.43
Rot. Bonds4

About 1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene

1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene (PubChem CID 135043328) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene
PubChem CID135043328
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene
SMILESCCO[C@H]1CCCC[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C15H22OS/c1-3-16-14-6-4-5-7-15(14)17-13-10-8-12(2)9-11-13/h8-11,14-15H,3-7H2,1-2H3/t14-,15-/m0/s1
InChIKeyCLJJJLIRKGOTLW-GJZGRUSLSA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
(1S,2S)-2-(benzylsulfanyl)cyclohexan-1-ol
CID 11831041
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury
CID 134880965
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
CID 11064924
1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene
CID 15004745
1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene
CID 15504179
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol
CID 100924602
2-(4-Methylphenyl)sulfanyloxane
CID 10104512
trans-(1R,2R)-2-benzylsulfanylcyclohexan-1-ol
CID 10987858
1-[(4-Methylphenyl)thio]propan-2-ol
CID 12061426

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene?
The IUPAC name of 1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene (CID 135043328) is 1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene?
The canonical SMILES for 1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene is CCO[C@H]1CCCC[C@@H]1Sc1ccc(C)cc1.
What is the InChIKey of 1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene?
The InChIKey is CLJJJLIRKGOTLW-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H22OS/c1-3-16-14-6-4-5-7-15(14)17-13-10-8-12(2)9-11-13/h8-11,14-15H,3-7H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene?
1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene has a molecular weight of 250.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene is sourced from PubChem (CID 135043328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).