1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene

C19H22O2S — CID 170101171

IUPAC1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene
SMILESCOc1ccc(CC2(COSc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C19H22O2S/c1-15-3-9-18(10-4-15)22-21-14-19(11-12-19)13-16-5-7-17(20-2)8-6-16/h3-10H,11-14H2,1-2H3
InChIKeyQTGXOLQTJSZIND-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.05
Rot. Bonds7

About 1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene

1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene (PubChem CID 170101171) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene
PubChem CID170101171
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene
SMILESCOc1ccc(CC2(COSc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C19H22O2S/c1-15-3-9-18(10-4-15)22-21-14-19(11-12-19)13-16-5-7-17(20-2)8-6-16/h3-10H,11-14H2,1-2H3
InChIKeyQTGXOLQTJSZIND-UHFFFAOYSA-N
XLogP5.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(113C)methoxy-4-methylbenzene
CID 166176950
1-[(4-methoxyphenyl)methyl]cyclopropan-1-amine;hydrochloride
CID 75361270
3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol
CID 138555414
1-methoxy-4-methylbenzene;propane
CID 142064987
1-ethyl-4-methylbenzene;methane;1-methoxy-4-methylbenzene;1,4-xylene
CID 157430816
[1-[(6-methoxynaphthalen-2-yl)methyl]cyclopropyl]methanamine
CID 116929036
(Z)-1,2-bis[(4-methoxyphenyl)sulfanyl]ethene-1,2-dithiolate;(Z)-1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiolate;nickel
CID 58219140
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-methylbenzene
CID 66048468
4-methoxybenzenediazonium;1-methyl-4-oxidoperoxysulfanylbenzene
CID 91358781
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
methoxymethane;1-methoxy-4-[(4-methylphenyl)methyl]benzene;naphthalene
CID 90734985

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene?
The IUPAC name of 1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene (CID 170101171) is 1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene.
What is the SMILES notation for 1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene?
The canonical SMILES for 1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene is COc1ccc(CC2(COSc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene?
The InChIKey is QTGXOLQTJSZIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-15-3-9-18(10-4-15)22-21-14-19(11-12-19)13-16-5-7-17(20-2)8-6-16/h3-10H,11-14H2,1-2H3.
What are the key properties of 1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene?
1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene has a molecular weight of 314.45 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene is sourced from PubChem (CID 170101171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).