4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane

C22H28O3S — CID 19764814

IUPAC4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane
SMILESCOC(C)(C)c1ccc(Sc2cccc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C22H28O3S/c1-21(2,23-3)17-8-10-19(11-9-17)26-20-7-5-6-18(16-20)22(24-4)12-14-25-15-13-22/h5-11,16H,12-15H2,1-4H3
InChIKeyJLTFZAKPCOMRJH-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.37
Rot. Bonds6

About 4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane

4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane (PubChem CID 19764814) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is 4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane.

Molecular Properties

Compound Name4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane
PubChem CID19764814
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane
SMILESCOC(C)(C)c1ccc(Sc2cccc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C22H28O3S/c1-21(2,23-3)17-8-10-19(11-9-17)26-20-7-5-6-18(16-20)22(24-4)12-14-25-15-13-22/h5-11,16H,12-15H2,1-4H3
InChIKeyJLTFZAKPCOMRJH-UHFFFAOYSA-N
XLogP5.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane
CID 19764786
1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea
CID 15288267
N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide
CID 57117829
N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
CID 19785597
N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propanamide
CID 19764822
N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride
CID 19925659
4-methoxy-4-phenyloxane
CID 21049814
1-[3-(2-methoxypropan-2-yl)phenyl]cyclopropan-1-amine
CID 117112366
N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
CID 19785614
4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid
CID 20658773
6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one
CID 19088461
5-[4-(4-methoxyoxan-4-yl)thiophen-2-yl]sulfanyl-1,3-dihydroinden-2-one
CID 54504693

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane?
The IUPAC name of 4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane (CID 19764814) is 4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane.
What is the SMILES notation for 4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane?
The canonical SMILES for 4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane is COC(C)(C)c1ccc(Sc2cccc(C3(OC)CCOCC3)c2)cc1.
What is the InChIKey of 4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane?
The InChIKey is JLTFZAKPCOMRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-21(2,23-3)17-8-10-19(11-9-17)26-20-7-5-6-18(16-20)22(24-4)12-14-25-15-13-22/h5-11,16H,12-15H2,1-4H3.
What are the key properties of 4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane?
4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane has a molecular weight of 372.53 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane is sourced from PubChem (CID 19764814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).