11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

C12H12N2OS2 — CID 823238

IUPAC11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESC=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3
InChIInChI=1S/C12H12N2OS2/c1-2-6-14-11(15)9-7-4-3-5-8(7)17-10(9)13-12(14)16/h2H,1,3-6H2,(H,13,16)
InChIKeySRKGQOMPUYHFAP-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.80
Rot. Bonds2

About 11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (PubChem CID 823238) has the molecular formula C12H12N2OS2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.

Molecular Properties

Compound Name11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
PubChem CID823238
Molecular FormulaC12H12N2OS2
Molecular Weight264.37 g/mol
Exact Mass264.04
IUPAC Name11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESC=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3
InChIInChI=1S/C12H12N2OS2/c1-2-6-14-11(15)9-7-4-3-5-8(7)17-10(9)13-12(14)16/h2H,1,3-6H2,(H,13,16)
InChIKeySRKGQOMPUYHFAP-UHFFFAOYSA-N
XLogP2.80
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one 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 11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The IUPAC name of 11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (CID 823238) is 11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.
What is the SMILES notation for 11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The canonical SMILES for 11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The InChIKey is SRKGQOMPUYHFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-2-6-14-11(15)9-7-4-3-5-8(7)17-10(9)13-12(14)16/h2H,1,3-6H2,(H,13,16).
What are the key properties of 11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one has a molecular weight of 264.37 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-prop-2-enyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is sourced from PubChem (CID 823238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).