2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid

C11H10N2O2S2 — CID 3149629

IUPAC2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C11H10N2O2S2/c14-8(15)4-16-10-9-6-2-1-3-7(6)17-11(9)13-5-12-10/h5H,1-4H2,(H,14,15)
InChIKeyONJKWIFDXTTZGO-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.36
Rot. Bonds3

About 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid

2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid (PubChem CID 3149629) has the molecular formula C11H10N2O2S2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid
PubChem CID3149629
Molecular FormulaC11H10N2O2S2
Molecular Weight266.35 g/mol
Exact Mass266.02
IUPAC Name2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C11H10N2O2S2/c14-8(15)4-16-10-9-6-2-1-3-7(6)17-11(9)13-5-12-10/h5H,1-4H2,(H,14,15)
InChIKeyONJKWIFDXTTZGO-UHFFFAOYSA-N
XLogP2.36
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid?
The IUPAC name of 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid (CID 3149629) is 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid.
What is the SMILES notation for 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid?
The canonical SMILES for 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid is O=C(O)CSc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid?
The InChIKey is ONJKWIFDXTTZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S2/c14-8(15)4-16-10-9-6-2-1-3-7(6)17-11(9)13-5-12-10/h5H,1-4H2,(H,14,15).
What are the key properties of 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid?
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid has a molecular weight of 266.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetic acid is sourced from PubChem (CID 3149629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).