4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide

C6H10N2O2S2 — CID 151149052

IUPAC4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide
SMILESNC1(S)C=CC(S(N)(=O)=O)=CC1
InChIInChI=1S/C6H10N2O2S2/c7-6(11)3-1-5(2-4-6)12(8,9)10/h1-3,11H,4,7H2,(H2,8,9,10)
InChIKeyMXVCTOSROVJECM-UHFFFAOYSA-N
MW206.29 g/mol
LogP-0.30
Rot. Bonds1

About 4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide

4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide (PubChem CID 151149052) has the molecular formula C6H10N2O2S2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

Compound Name4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide
PubChem CID151149052
Molecular FormulaC6H10N2O2S2
Molecular Weight206.29 g/mol
Exact Mass206.02
IUPAC Name4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide
SMILESNC1(S)C=CC(S(N)(=O)=O)=CC1
InChIInChI=1S/C6H10N2O2S2/c7-6(11)3-1-5(2-4-6)12(8,9)10/h1-3,11H,4,7H2,(H2,8,9,10)
InChIKeyMXVCTOSROVJECM-UHFFFAOYSA-N
XLogP-0.30
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide?
The IUPAC name of 4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide (CID 151149052) is 4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide.
What is the SMILES notation for 4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide?
The canonical SMILES for 4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide is NC1(S)C=CC(S(N)(=O)=O)=CC1.
What is the InChIKey of 4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide?
The InChIKey is MXVCTOSROVJECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S2/c7-6(11)3-1-5(2-4-6)12(8,9)10/h1-3,11H,4,7H2,(H2,8,9,10).
What are the key properties of 4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide?
4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 206.29 g/mol, XLogP of -0.30, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 151149052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).