4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine

C7H9NO2S — CID 88501595

IUPAC4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine
SMILESCC1=CC(=S(=O)=O)C(N)C=C1
InChIInChI=1S/C7H9NO2S/c1-5-2-3-6(8)7(4-5)11(9)10/h2-4,6H,8H2,1H3
InChIKeyPTYDXJOQQHTMRX-UHFFFAOYSA-N
MW171.22 g/mol
LogP-0.12
Rot. Bonds

About 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine

4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine (PubChem CID 88501595) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine
PubChem CID88501595
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine
SMILESCC1=CC(=S(=O)=O)C(N)C=C1
InChIInChI=1S/C7H9NO2S/c1-5-2-3-6(8)7(4-5)11(9)10/h2-4,6H,8H2,1H3
InChIKeyPTYDXJOQQHTMRX-UHFFFAOYSA-N
XLogP-0.12
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Sulfonylaniline
CID 87974308
Dihydrothio-p-toluidinsulfosaure
CID 129646371
[6-Sulfonyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]azanide
CID 153678115
6-Sulfonyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 153678116
4-Aminocyclohexa-1,5-diene-1-sulfonic acid
CID 18968176
(4-Sulfonylcyclohexa-1,5-dien-1-yl)methanamine
CID 20431395
N-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine
CID 57365097
N-cyclopropyl-2-methylcyclohexa-1,5-diene-1-sulfonamide
CID 70913584
(4-Sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride
CID 87205345
Sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate
CID 87645125
6-Amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 87845498
6-Amino-1,3-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 88065379

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine (CID 88501595) is 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine is CC1=CC(=S(=O)=O)C(N)C=C1.
What is the InChIKey of 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine?
The InChIKey is PTYDXJOQQHTMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-5-2-3-6(8)7(4-5)11(9)10/h2-4,6H,8H2,1H3.
What are the key properties of 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine?
4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine has a molecular weight of 171.22 g/mol, XLogP of -0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 88501595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).