2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid

C10H10N2O2S — CID 43464928

IUPAC2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid
SMILESO=C(O)Cc1csc2nc3c(n12)CCC3
InChIInChI=1S/C10H10N2O2S/c13-9(14)4-6-5-15-10-11-7-2-1-3-8(7)12(6)10/h5H,1-4H2,(H,13,14)
InChIKeyJCNSFHUSSKEIDP-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.51
Rot. Bonds2

About 2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid

2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid (PubChem CID 43464928) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid.

Molecular Properties

Compound Name2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid
PubChem CID43464928
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid
SMILESO=C(O)Cc1csc2nc3c(n12)CCC3
InChIInChI=1S/C10H10N2O2S/c13-9(14)4-6-5-15-10-11-7-2-1-3-8(7)12(6)10/h5H,1-4H2,(H,13,14)
InChIKeyJCNSFHUSSKEIDP-UHFFFAOYSA-N
XLogP1.51
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid?
The IUPAC name of 2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid (CID 43464928) is 2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid.
What is the SMILES notation for 2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid?
The canonical SMILES for 2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid is O=C(O)Cc1csc2nc3c(n12)CCC3.
What is the InChIKey of 2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid?
The InChIKey is JCNSFHUSSKEIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c13-9(14)4-6-5-15-10-11-7-2-1-3-8(7)12(6)10/h5H,1-4H2,(H,13,14).
What are the key properties of 2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid?
2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid has a molecular weight of 222.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),7,10-trien-11-yl)acetic acid is sourced from PubChem (CID 43464928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).