2-cyclohex-2-en-1-ylisoindole-1,3-dithione

C14H13NS2 — CID 11414272

IUPAC2-cyclohex-2-en-1-ylisoindole-1,3-dithione
SMILESS=C1c2ccccc2C(=S)N1C1C=CCCC1
InChIInChI=1S/C14H13NS2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h2,4-6,8-10H,1,3,7H2
InChIKeyPIAVEXZRWFCMRD-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.46
Rot. Bonds1

About 2-cyclohex-2-en-1-ylisoindole-1,3-dithione

2-cyclohex-2-en-1-ylisoindole-1,3-dithione (PubChem CID 11414272) has the molecular formula C14H13NS2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-ylisoindole-1,3-dithione.

Molecular Properties

Compound Name2-cyclohex-2-en-1-ylisoindole-1,3-dithione
PubChem CID11414272
Molecular FormulaC14H13NS2
Molecular Weight259.40 g/mol
Exact Mass259.05
IUPAC Name2-cyclohex-2-en-1-ylisoindole-1,3-dithione
SMILESS=C1c2ccccc2C(=S)N1C1C=CCCC1
InChIInChI=1S/C14H13NS2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h2,4-6,8-10H,1,3,7H2
InChIKeyPIAVEXZRWFCMRD-UHFFFAOYSA-N
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-ylisoindole-1,3-dithione?
The IUPAC name of 2-cyclohex-2-en-1-ylisoindole-1,3-dithione (CID 11414272) is 2-cyclohex-2-en-1-ylisoindole-1,3-dithione.
What is the SMILES notation for 2-cyclohex-2-en-1-ylisoindole-1,3-dithione?
The canonical SMILES for 2-cyclohex-2-en-1-ylisoindole-1,3-dithione is S=C1c2ccccc2C(=S)N1C1C=CCCC1.
What is the InChIKey of 2-cyclohex-2-en-1-ylisoindole-1,3-dithione?
The InChIKey is PIAVEXZRWFCMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NS2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h2,4-6,8-10H,1,3,7H2.
What are the key properties of 2-cyclohex-2-en-1-ylisoindole-1,3-dithione?
2-cyclohex-2-en-1-ylisoindole-1,3-dithione has a molecular weight of 259.40 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-ylisoindole-1,3-dithione is sourced from PubChem (CID 11414272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).