4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine

C9H13NO2S — CID 89050854

IUPAC4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(S(=O)(=O)C2CC2)C=C1
InChIInChI=1S/C9H13NO2S/c10-7-1-3-8(4-2-7)13(11,12)9-5-6-9/h1-3,8-9H,4-6,10H2
InChIKeySEGKQJFSFVRBNU-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.73
Rot. Bonds2

About 4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine

4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine (PubChem CID 89050854) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine
PubChem CID89050854
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(S(=O)(=O)C2CC2)C=C1
InChIInChI=1S/C9H13NO2S/c10-7-1-3-8(4-2-7)13(11,12)9-5-6-9/h1-3,8-9H,4-6,10H2
InChIKeySEGKQJFSFVRBNU-UHFFFAOYSA-N
XLogP0.73
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine (CID 89050854) is 4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine is NC1=CCC(S(=O)(=O)C2CC2)C=C1.
What is the InChIKey of 4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine?
The InChIKey is SEGKQJFSFVRBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c10-7-1-3-8(4-2-7)13(11,12)9-5-6-9/h1-3,8-9H,4-6,10H2.
What are the key properties of 4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine?
4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine has a molecular weight of 199.28 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 89050854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).