12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione

C21H12O2S — CID 141183385

IUPAC12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione
SMILESCc1c2cc3c(cc2cc2c1sc1ccccc12)=CC(=O)C(=O)C=3
InChIInChI=1S/C21H12O2S/c1-11-16-7-13-10-19(23)18(22)9-12(13)6-14(16)8-17-15-4-2-3-5-20(15)24-21(11)17/h2-10H,1H3
InChIKeyASKXFTMOZPZAHG-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.23
Rot. Bonds

About 12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione

12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione (PubChem CID 141183385) has the molecular formula C21H12O2S and a molecular weight of 328.39 g/mol. Its IUPAC name is 12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione.

Molecular Properties

Compound Name12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione
PubChem CID141183385
Molecular FormulaC21H12O2S
Molecular Weight328.39 g/mol
Exact Mass328.06
IUPAC Name12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione
SMILESCc1c2cc3c(cc2cc2c1sc1ccccc12)=CC(=O)C(=O)C=3
InChIInChI=1S/C21H12O2S/c1-11-16-7-13-10-19(23)18(22)9-12(13)6-14(16)8-17-15-4-2-3-5-20(15)24-21(11)17/h2-10H,1H3
InChIKeyASKXFTMOZPZAHG-UHFFFAOYSA-N
XLogP3.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione?
The IUPAC name of 12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione (CID 141183385) is 12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione.
What is the SMILES notation for 12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione?
The canonical SMILES for 12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione is Cc1c2cc3c(cc2cc2c1sc1ccccc12)=CC(=O)C(=O)C=3.
What is the InChIKey of 12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione?
The InChIKey is ASKXFTMOZPZAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O2S/c1-11-16-7-13-10-19(23)18(22)9-12(13)6-14(16)8-17-15-4-2-3-5-20(15)24-21(11)17/h2-10H,1H3.
What are the key properties of 12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione?
12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione has a molecular weight of 328.39 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione is sourced from PubChem (CID 141183385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).