[(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene

C13H18O2S — CID 11020967

IUPAC[(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene
SMILESCOCOC[C@@H]1C[C@H]1SCc1ccccc1
InChIInChI=1S/C13H18O2S/c1-14-10-15-8-12-7-13(12)16-9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyARAFKRUKUPFBOA-QWHCGFSZSA-N
MW238.35 g/mol
LogP2.93
Rot. Bonds7

About [(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene

[(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene (PubChem CID 11020967) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is [(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene.

Molecular Properties

Compound Name[(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene
PubChem CID11020967
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name[(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene
SMILESCOCOC[C@@H]1C[C@H]1SCc1ccccc1
InChIInChI=1S/C13H18O2S/c1-14-10-15-8-12-7-13(12)16-9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyARAFKRUKUPFBOA-QWHCGFSZSA-N
XLogP2.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanylcyclohexane-1-carbonitrile
CID 43292997
(2R,3R,5R)-2-(methoxymethoxymethyl)-5-phenylmethoxyoxolan-3-ol
CID 102065732
cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate
CID 11651860
2-benzylsulfanyl-4-tert-butylcyclohexan-1-amine
CID 64620611
2-benzylsulfanylcyclobutane-1-carboxylic acid
CID 80997003
(3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one
CID 11413679
cyclopropylsulfanylmethylbenzene
CID 12820210
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene
CID 100954560
trans-(1R,2R)-2-benzylsulfanylcyclopentan-1-ol
CID 14194460
2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 43292999
2-benzylsulfanyl-3,5-dimethylcyclohexan-1-amine
CID 64735775
5-benzylsulfanyl-2,2-dimethylcyclopentan-1-amine
CID 79863610

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene?
The IUPAC name of [(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene (CID 11020967) is [(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene.
What is the SMILES notation for [(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene?
The canonical SMILES for [(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene is COCOC[C@@H]1C[C@H]1SCc1ccccc1.
What is the InChIKey of [(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene?
The InChIKey is ARAFKRUKUPFBOA-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H18O2S/c1-14-10-15-8-12-7-13(12)16-9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene?
[(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene has a molecular weight of 238.35 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(methoxymethoxymethyl)cyclopropyl]sulfanylmethylbenzene is sourced from PubChem (CID 11020967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).