(2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C12H19NO3S — CID 13069261

IUPAC(2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCS
InChIInChI=1S/C12H19NO3S/c14-11(5-6-17)13-9-4-2-1-3-8(9)7-10(13)12(15)16/h8-10,17H,1-7H2,(H,15,16)/t8-,9-,10-/m0/s1
InChIKeyKRTZBIZCUPFKSP-GUBZILKMSA-N
MW257.35 g/mol
LogP1.55
Rot. Bonds3

About (2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 13069261) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID13069261
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name(2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCS
InChIInChI=1S/C12H19NO3S/c14-11(5-6-17)13-9-4-2-1-3-8(9)7-10(13)12(15)16/h8-10,17H,1-7H2,(H,15,16)/t8-,9-,10-/m0/s1
InChIKeyKRTZBIZCUPFKSP-GUBZILKMSA-N
XLogP1.55
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 13069261) is (2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCS.
What is the InChIKey of (2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KRTZBIZCUPFKSP-GUBZILKMSA-N. The full InChI is InChI=1S/C12H19NO3S/c14-11(5-6-17)13-9-4-2-1-3-8(9)7-10(13)12(15)16/h8-10,17H,1-7H2,(H,15,16)/t8-,9-,10-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-(3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 13069261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).