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

C10H12N2OS2 — CID 59272888

IUPAC10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one
SMILESCSc1nc2c(c(=O)[nH]1)C1CCCC1S2
InChIInChI=1S/C10H12N2OS2/c1-14-10-11-8(13)7-5-3-2-4-6(5)15-9(7)12-10/h5-6H,2-4H2,1H3,(H,11,12,13)
InChIKeyUEVWOHYIZSKRDX-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.23
Rot. Bonds1

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

10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one (PubChem CID 59272888) has the molecular formula C10H12N2OS2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one.

Molecular Properties

Compound Name10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one
PubChem CID59272888
Molecular FormulaC10H12N2OS2
Molecular Weight240.35 g/mol
Exact Mass240.04
IUPAC Name10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one
SMILESCSc1nc2c(c(=O)[nH]1)C1CCCC1S2
InChIInChI=1S/C10H12N2OS2/c1-14-10-11-8(13)7-5-3-2-4-6(5)15-9(7)12-10/h5-6H,2-4H2,1H3,(H,11,12,13)
InChIKeyUEVWOHYIZSKRDX-UHFFFAOYSA-N
XLogP2.23
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one?
The IUPAC name of 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one (CID 59272888) is 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one.
What is the SMILES notation for 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one?
The canonical SMILES for 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one is CSc1nc2c(c(=O)[nH]1)C1CCCC1S2.
What is the InChIKey of 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one?
The InChIKey is UEVWOHYIZSKRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS2/c1-14-10-11-8(13)7-5-3-2-4-6(5)15-9(7)12-10/h5-6H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one?
10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one has a molecular weight of 240.35 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9-dien-12-one is sourced from PubChem (CID 59272888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).