4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene

C11H18O2S — CID 137395061

IUPAC4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene
SMILESCC1=CC=C(S(=O)(=O)C(C)C)CC1C
InChIInChI=1S/C11H18O2S/c1-8(2)14(12,13)11-6-5-9(3)10(4)7-11/h5-6,8,10H,7H2,1-4H3
InChIKeyCUTKVJMGHGWGSD-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.68
Rot. Bonds2

About 4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene

4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene (PubChem CID 137395061) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene
PubChem CID137395061
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene
SMILESCC1=CC=C(S(=O)(=O)C(C)C)CC1C
InChIInChI=1S/C11H18O2S/c1-8(2)14(12,13)11-6-5-9(3)10(4)7-11/h5-6,8,10H,7H2,1-4H3
InChIKeyCUTKVJMGHGWGSD-UHFFFAOYSA-N
XLogP2.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene (CID 137395061) is 4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene is CC1=CC=C(S(=O)(=O)C(C)C)CC1C.
What is the InChIKey of 4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene?
The InChIKey is CUTKVJMGHGWGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-8(2)14(12,13)11-6-5-9(3)10(4)7-11/h5-6,8,10H,7H2,1-4H3.
What are the key properties of 4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene?
4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene has a molecular weight of 214.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 137395061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).