(2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

C10H12N2O2S — CID 57412303

IUPAC(2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCSC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/C10H12N2O2S/c1-15-3-6-4-2-5-8(7(4)6)11-12-9(5)10(13)14/h4,6-7H,2-3H2,1H3,(H,11,12)(H,13,14)/t4-,6-,7-/m0/s1
InChIKeyUDQHREJCGBMEQZ-QTSITTDLSA-N
MW224.28 g/mol
LogP1.36
Rot. Bonds3

About (2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

(2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (PubChem CID 57412303) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is (2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
PubChem CID57412303
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name(2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESCSC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/C10H12N2O2S/c1-15-3-6-4-2-5-8(7(4)6)11-12-9(5)10(13)14/h4,6-7H,2-3H2,1H3,(H,11,12)(H,13,14)/t4-,6-,7-/m0/s1
InChIKeyUDQHREJCGBMEQZ-QTSITTDLSA-N
XLogP1.36
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The IUPAC name of (2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (CID 57412303) is (2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is CSC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12.
What is the InChIKey of (2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The InChIKey is UDQHREJCGBMEQZ-QTSITTDLSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-15-3-6-4-2-5-8(7(4)6)11-12-9(5)10(13)14/h4,6-7H,2-3H2,1H3,(H,11,12)(H,13,14)/t4-,6-,7-/m0/s1.
What are the key properties of (2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
(2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid has a molecular weight of 224.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-(methylsulfanylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is sourced from PubChem (CID 57412303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).