1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine

C9H16N2O2S — CID 152749279

IUPAC1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
SMILESCC(C)S(=O)(=O)C1(N)C=CC=CC1N
InChIInChI=1S/C9H16N2O2S/c1-7(2)14(12,13)9(11)6-4-3-5-8(9)10/h3-8H,10-11H2,1-2H3
InChIKeyAPEDCRVEOOBSML-UHFFFAOYSA-N
MW216.31 g/mol
LogP-0.08
Rot. Bonds2

About 1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine

1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine (PubChem CID 152749279) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
PubChem CID152749279
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
SMILESCC(C)S(=O)(=O)C1(N)C=CC=CC1N
InChIInChI=1S/C9H16N2O2S/c1-7(2)14(12,13)9(11)6-4-3-5-8(9)10/h3-8H,10-11H2,1-2H3
InChIKeyAPEDCRVEOOBSML-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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Related Compounds

4-Fluoro-6-methylsulfonylcyclohexa-2,4-dien-1-amine
CID 176707607
3-[(2Z,4E)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine
CID 59901878
2-Methylsulfonylcyclohexa-2,4-dien-1-amine
CID 89076303
3-(5-Iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine
CID 91576768
(1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine
CID 130370610
ethane;5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143343217
1-Propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine
CID 151789723
1-Pentan-3-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152744439
1-Pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152744515
1-(2,2-Dimethylpropylsulfonyl)cyclohexa-3,5-diene-1,2-diamine
CID 152744699
1-Cyclohexylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152748380
1-Cyclopentylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152748396

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine (CID 152749279) is 1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine is CC(C)S(=O)(=O)C1(N)C=CC=CC1N.
What is the InChIKey of 1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine?
The InChIKey is APEDCRVEOOBSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-7(2)14(12,13)9(11)6-4-3-5-8(9)10/h3-8H,10-11H2,1-2H3.
What are the key properties of 1-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine?
1-propan-2-ylsulfonylcyclohexa-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-propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 152749279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).