(4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride

C7H10ClNO2S — CID 87205345

IUPAC(4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride
SMILESCl.NCC1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C7H9NO2S.ClH/c8-5-6-1-3-7(4-2-6)11(9)10;/h1-3H,4-5,8H2;1H
InChIKeyWRULOXZLPRVYDV-UHFFFAOYSA-N
MW207.68 g/mol
LogP0.30
Rot. Bonds1

About (4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride

(4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride (PubChem CID 87205345) has the molecular formula C7H10ClNO2S and a molecular weight of 207.68 g/mol. Its IUPAC name is (4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride
PubChem CID87205345
Molecular FormulaC7H10ClNO2S
Molecular Weight207.68 g/mol
Exact Mass207.01
IUPAC Name(4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride
SMILESCl.NCC1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C7H9NO2S.ClH/c8-5-6-1-3-7(4-2-6)11(9)10;/h1-3H,4-5,8H2;1H
InChIKeyWRULOXZLPRVYDV-UHFFFAOYSA-N
XLogP0.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.68
LogP ≤ 50.30
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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Frequently Asked Questions

What is the IUPAC name of (4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride?
The IUPAC name of (4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride (CID 87205345) is (4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride.
What is the SMILES notation for (4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride?
The canonical SMILES for (4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride is Cl.NCC1=CCC(=S(=O)=O)C=C1.
What is the InChIKey of (4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride?
The InChIKey is WRULOXZLPRVYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.ClH/c8-5-6-1-3-7(4-2-6)11(9)10;/h1-3H,4-5,8H2;1H.
What are the key properties of (4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride?
(4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride has a molecular weight of 207.68 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride is sourced from PubChem (CID 87205345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).