1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene

C12H18OS — CID 155335244

IUPAC1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene
SMILESCSc1ccc(COC(C)(C)C)cc1
InChIInChI=1S/C12H18OS/c1-12(2,3)13-9-10-5-7-11(14-4)8-6-10/h5-8H,9H2,1-4H3
InChIKeyVSQDQSSJUXAQQS-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.72
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene

1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene (PubChem CID 155335244) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene
PubChem CID155335244
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene
SMILESCSc1ccc(COC(C)(C)C)cc1
InChIInChI=1S/C12H18OS/c1-12(2,3)13-9-10-5-7-11(14-4)8-6-10/h5-8H,9H2,1-4H3
InChIKeyVSQDQSSJUXAQQS-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-2-phenyl-1,3-oxathiolane
CID 101132
[4-(Methylsulfanyl)phenyl]methanol
CID 592968
Benzyl tert-butyl ether
CID 561155
3-Methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene
CID 10542711
3-Methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene
CID 10567732
(4-(Tert-butylsulfanyl)phenyl)methanol
CID 11830367
2-(4-Methanesulfonylphenyl)oxirane
CID 16792009
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
1-[(4-Methylsulfanylphenyl)methoxy]non-2-yn-4-ol
CID 56968385
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
2,2-dimethyl-4H-3,1-benzoxathiine
CID 11052247
[Ethoxy(ethylsulfanyl)methyl]benzene
CID 15744334

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene (CID 155335244) is 1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene is CSc1ccc(COC(C)(C)C)cc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene?
The InChIKey is VSQDQSSJUXAQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-12(2,3)13-9-10-5-7-11(14-4)8-6-10/h5-8H,9H2,1-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene?
1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene has a molecular weight of 210.34 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfanylbenzene is sourced from PubChem (CID 155335244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).