(4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine

C8H13NO2S — CID 67989460

IUPAC(4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine
SMILESCS(=O)(=O)C1C=CC(CN)=CC1
InChIInChI=1S/C8H13NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-4,8H,5-6,9H2,1H3
InChIKeyXZNLCRDNQPUTFX-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.24
Rot. Bonds2

About (4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine

(4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine (PubChem CID 67989460) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is (4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine.

Molecular Properties

Compound Name(4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine
PubChem CID67989460
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name(4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine
SMILESCS(=O)(=O)C1C=CC(CN)=CC1
InChIInChI=1S/C8H13NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-4,8H,5-6,9H2,1H3
InChIKeyXZNLCRDNQPUTFX-UHFFFAOYSA-N
XLogP0.24
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine?
The IUPAC name of (4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine (CID 67989460) is (4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine.
What is the SMILES notation for (4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine?
The canonical SMILES for (4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine is CS(=O)(=O)C1C=CC(CN)=CC1.
What is the InChIKey of (4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine?
The InChIKey is XZNLCRDNQPUTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-4,8H,5-6,9H2,1H3.
What are the key properties of (4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine?
(4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine has a molecular weight of 187.26 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine is sourced from PubChem (CID 67989460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).