2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C11H16N2O2S2 — CID 87058169

IUPAC2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESC[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1
InChIInChI=1S/C11H16N2O2S2/c1-9-8-13(7-6-12-9)17(14,15)11-5-3-2-4-10(11)16/h2-3,5,9,12H,4,6-8H2,1H3/t9-/m0/s1
InChIKeyPBQQKAAUVFNOOP-VIFPVBQESA-N
MW272.39 g/mol
LogP0.82
Rot. Bonds2

About 2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87058169) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID87058169
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESC[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1
InChIInChI=1S/C11H16N2O2S2/c1-9-8-13(7-6-12-9)17(14,15)11-5-3-2-4-10(11)16/h2-3,5,9,12H,4,6-8H2,1H3/t9-/m0/s1
InChIKeyPBQQKAAUVFNOOP-VIFPVBQESA-N
XLogP0.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87058169) is 2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1.
What is the InChIKey of 2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is PBQQKAAUVFNOOP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-9-8-13(7-6-12-9)17(14,15)11-5-3-2-4-10(11)16/h2-3,5,9,12H,4,6-8H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 272.39 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylpiperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87058169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).