4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine

C9H15NO2S — CID 146241232

IUPAC4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine
SMILESCC(C)S(=O)(=O)C1=CC=C(N)CC1
InChIInChI=1S/C9H15NO2S/c1-7(2)13(11,12)9-5-3-8(10)4-6-9/h3,5,7H,4,6,10H2,1-2H3
InChIKeyGQHQLDVVZZABCW-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.33
Rot. Bonds2

About 4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine

4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine (PubChem CID 146241232) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine
PubChem CID146241232
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine
SMILESCC(C)S(=O)(=O)C1=CC=C(N)CC1
InChIInChI=1S/C9H15NO2S/c1-7(2)13(11,12)9-5-3-8(10)4-6-9/h3,5,7H,4,6,10H2,1-2H3
InChIKeyGQHQLDVVZZABCW-UHFFFAOYSA-N
XLogP1.33
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine (CID 146241232) is 4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine is CC(C)S(=O)(=O)C1=CC=C(N)CC1.
What is the InChIKey of 4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine?
The InChIKey is GQHQLDVVZZABCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-7(2)13(11,12)9-5-3-8(10)4-6-9/h3,5,7H,4,6,10H2,1-2H3.
What are the key properties of 4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine?
4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine has a molecular weight of 201.29 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfonylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 146241232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).