(5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene

C9H14O3S — CID 129196348

IUPAC(5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene
SMILESCOC1=CC(S(C)(=O)=O)[C@H](C)C=C1
InChIInChI=1S/C9H14O3S/c1-7-4-5-8(12-2)6-9(7)13(3,10)11/h4-7,9H,1-3H3/t7-,9?/m1/s1
InChIKeyQBUFTUHVNKSLHX-YOXFSPIKSA-N
MW202.27 g/mol
LogP1.14
Rot. Bonds2

About (5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene

(5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene (PubChem CID 129196348) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is (5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene
PubChem CID129196348
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name(5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene
SMILESCOC1=CC(S(C)(=O)=O)[C@H](C)C=C1
InChIInChI=1S/C9H14O3S/c1-7-4-5-8(12-2)6-9(7)13(3,10)11/h4-7,9H,1-3H3/t7-,9?/m1/s1
InChIKeyQBUFTUHVNKSLHX-YOXFSPIKSA-N
XLogP1.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of (5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene (CID 129196348) is (5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for (5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for (5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene is COC1=CC(S(C)(=O)=O)[C@H](C)C=C1.
What is the InChIKey of (5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is QBUFTUHVNKSLHX-YOXFSPIKSA-N. The full InChI is InChI=1S/C9H14O3S/c1-7-4-5-8(12-2)6-9(7)13(3,10)11/h4-7,9H,1-3H3/t7-,9?/m1/s1.
What are the key properties of (5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene?
(5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 202.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 129196348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).