1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine

C9H16N2O2S — CID 67248108

IUPAC1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine
SMILESCCC1(N)C=CC(S(C)(=O)=O)=CC1N
InChIInChI=1S/C9H16N2O2S/c1-3-9(11)5-4-7(6-8(9)10)14(2,12)13/h4-6,8H,3,10-11H2,1-2H3
InChIKeyYNFKTVDLYWZRKA-UHFFFAOYSA-N
MW216.31 g/mol
LogP-0.08
Rot. Bonds2

About 1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine

1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine (PubChem CID 67248108) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine
PubChem CID67248108
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine
SMILESCCC1(N)C=CC(S(C)(=O)=O)=CC1N
InChIInChI=1S/C9H16N2O2S/c1-3-9(11)5-4-7(6-8(9)10)14(2,12)13/h4-6,8H,3,10-11H2,1-2H3
InChIKeyYNFKTVDLYWZRKA-UHFFFAOYSA-N
XLogP-0.08
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine (CID 67248108) is 1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine is CCC1(N)C=CC(S(C)(=O)=O)=CC1N.
What is the InChIKey of 1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine?
The InChIKey is YNFKTVDLYWZRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-3-9(11)5-4-7(6-8(9)10)14(2,12)13/h4-6,8H,3,10-11H2,1-2H3.
What are the key properties of 1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine?
1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine has a molecular weight of 216.31 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylsulfonylcyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 67248108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).