ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene

C14H20O2S — CID 143718879

IUPACethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene
SMILESCC.Cc1cccccc(S(C)(=O)=O)ccc1
InChIInChI=1S/C12H14O2S.C2H6/c1-11-7-4-3-5-9-12(10-6-8-11)15(2,13)14;1-2/h3-10H,1-2H3;1-2H3/b4-3-,5-3+,7-4-,8-6+,9-5+,10-6-,11-7-,11-8+,12-9+,12-10+;
InChIKeyBSBHAJAQYZWHPV-BWAMKJIGSA-N
MW252.38 g/mol
LogP3.55
Rot. Bonds1

About ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene

ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene (PubChem CID 143718879) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene.

Molecular Properties

Compound Nameethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene
PubChem CID143718879
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Nameethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene
SMILESCC.Cc1cccccc(S(C)(=O)=O)ccc1
InChIInChI=1S/C12H14O2S.C2H6/c1-11-7-4-3-5-9-12(10-6-8-11)15(2,13)14;1-2/h3-10H,1-2H3;1-2H3/b4-3-,5-3+,7-4-,8-6+,9-5+,10-6-,11-7-,11-8+,12-9+,12-10+;
InChIKeyBSBHAJAQYZWHPV-BWAMKJIGSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene?
The IUPAC name of ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene (CID 143718879) is ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene.
What is the SMILES notation for ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene?
The canonical SMILES for ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene is CC.Cc1cccccc(S(C)(=O)=O)ccc1.
What is the InChIKey of ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene?
The InChIKey is BSBHAJAQYZWHPV-BWAMKJIGSA-N. The full InChI is InChI=1S/C12H14O2S.C2H6/c1-11-7-4-3-5-9-12(10-6-8-11)15(2,13)14;1-2/h3-10H,1-2H3;1-2H3/b4-3-,5-3+,7-4-,8-6+,9-5+,10-6-,11-7-,11-8+,12-9+,12-10+;.
What are the key properties of ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene?
ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene has a molecular weight of 252.38 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene is sourced from PubChem (CID 143718879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).