2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene

C12H20O2S — CID 91440817

IUPAC2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene
SMILESCS(=O)CC1C=CC(OC(C)(C)C)=CC1
InChIInChI=1S/C12H20O2S/c1-12(2,3)14-11-7-5-10(6-8-11)9-15(4)13/h5,7-8,10H,6,9H2,1-4H3
InChIKeyPKQXKCDJVPBILB-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.64
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene

2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene (PubChem CID 91440817) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene
PubChem CID91440817
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene
SMILESCS(=O)CC1C=CC(OC(C)(C)C)=CC1
InChIInChI=1S/C12H20O2S/c1-12(2,3)14-11-7-5-10(6-8-11)9-15(4)13/h5,7-8,10H,6,9H2,1-4H3
InChIKeyPKQXKCDJVPBILB-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-Dimethylthieno[3,2-b]pyran 1-oxide
CID 67836000
(5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene
CID 129196348
2-Methoxy-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 166777671
(5S,6S)-5,6-dimethyl-2-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene
CID 165001616
(3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene
CID 170957862

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene (CID 91440817) is 2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene is CS(=O)CC1C=CC(OC(C)(C)C)=CC1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene?
The InChIKey is PKQXKCDJVPBILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-12(2,3)14-11-7-5-10(6-8-11)9-15(4)13/h5,7-8,10H,6,9H2,1-4H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene?
2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene has a molecular weight of 228.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-5-(methylsulfinylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 91440817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).