2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione

C12H10N2S2 — CID 87477740

IUPAC2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione
SMILESS=C1CC=CC=C1/N=N/C1=CC=CCC1=S
InChIInChI=1S/C12H10N2S2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16/h1-6H,7-8H2/b14-13+
InChIKeyOSWHZFLXEZFEOO-BUHFOSPRSA-N
MW246.36 g/mol
LogP3.87
Rot. Bonds2

About 2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione

2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione (PubChem CID 87477740) has the molecular formula C12H10N2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione
PubChem CID87477740
Molecular FormulaC12H10N2S2
Molecular Weight246.36 g/mol
Exact Mass246.03
IUPAC Name2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione
SMILESS=C1CC=CC=C1/N=N/C1=CC=CCC1=S
InChIInChI=1S/C12H10N2S2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16/h1-6H,7-8H2/b14-13+
InChIKeyOSWHZFLXEZFEOO-BUHFOSPRSA-N
XLogP3.87
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione (CID 87477740) is 2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione is S=C1CC=CC=C1/N=N/C1=CC=CCC1=S.
What is the InChIKey of 2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione?
The InChIKey is OSWHZFLXEZFEOO-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H10N2S2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16/h1-6H,7-8H2/b14-13+.
What are the key properties of 2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione?
2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione has a molecular weight of 246.36 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)diazenyl]cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87477740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).