4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene

C13H20OS — CID 129155734

IUPAC4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene
SMILESCSc1ccc(OCC(C)(C)C)cc1C
InChIInChI=1S/C13H20OS/c1-10-8-11(6-7-12(10)15-5)14-9-13(2,3)4/h6-8H,9H2,1-5H3
InChIKeyPTIHOUIHSQDZHY-UHFFFAOYSA-N
MW224.37 g/mol
LogP4.14
Rot. Bonds3

About 4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene

4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene (PubChem CID 129155734) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene.

Molecular Properties

Compound Name4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene
PubChem CID129155734
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene
SMILESCSc1ccc(OCC(C)(C)C)cc1C
InChIInChI=1S/C13H20OS/c1-10-8-11(6-7-12(10)15-5)14-9-13(2,3)4/h6-8H,9H2,1-5H3
InChIKeyPTIHOUIHSQDZHY-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 68562981
CID 68562981
4-[chloro(ethoxy)phosphoryl]oxy-2-methyl-1-methylsulfanylbenzene
CID 3084850
1-(3,4-dimethylphenoxy)-2-methylpropan-2-ol
CID 60878783
4-(2,2-dimethylpropoxy)-2-methylpyridine
CID 135279378
1-(2,2-dimethylpropoxy)-4-ethoxybenzene
CID 170603637
1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine
CID 59143832
1-(3,4-dimethylphenoxy)-N,2-dimethylpropan-2-amine
CID 82126575
[formyl-(3-methyl-4-methylsulfanylphenoxy)phosphinothioyl]formaldehyde
CID 20789980
(3-methyl-4-methylsulfanylphenyl) N-propan-2-ylcarbamate
CID 117060576
4-fluoro-2-methyl-1-methylsulfanylbenzene
CID 53414601
1-chloro-4-(2,2-dimethylpropoxy)-2-methoxybenzene
CID 59636989
[4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium
CID 160615561

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene?
The IUPAC name of 4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene (CID 129155734) is 4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene.
What is the SMILES notation for 4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene?
The canonical SMILES for 4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene is CSc1ccc(OCC(C)(C)C)cc1C.
What is the InChIKey of 4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene?
The InChIKey is PTIHOUIHSQDZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-10-8-11(6-7-12(10)15-5)14-9-13(2,3)4/h6-8H,9H2,1-5H3.
What are the key properties of 4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene?
4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene has a molecular weight of 224.37 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropoxy)-2-methyl-1-methylsulfanylbenzene is sourced from PubChem (CID 129155734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).