2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide

C12H22N2O2S2 — CID 102726418

IUPAC2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide
SMILESCC(C(N)=S)S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H22N2O2S2/c1-9(12(13)17)18(15,16)14-8-4-6-10-5-2-3-7-11(10)14/h9-11H,2-8H2,1H3,(H2,13,17)/t9?,10-,11-/m1/s1
InChIKeySDSHPFMCPBGZNI-FHZGLPGMSA-N
MW290.45 g/mol
LogP1.65
Rot. Bonds3

About 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide (PubChem CID 102726418) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide.

Molecular Properties

Compound Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide
PubChem CID102726418
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide
SMILESCC(C(N)=S)S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H22N2O2S2/c1-9(12(13)17)18(15,16)14-8-4-6-10-5-2-3-7-11(10)14/h9-11H,2-8H2,1H3,(H2,13,17)/t9?,10-,11-/m1/s1
InChIKeySDSHPFMCPBGZNI-FHZGLPGMSA-N
XLogP1.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide?
The IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide (CID 102726418) is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide.
What is the SMILES notation for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide?
The canonical SMILES for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide is CC(C(N)=S)S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide?
The InChIKey is SDSHPFMCPBGZNI-FHZGLPGMSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-9(12(13)17)18(15,16)14-8-4-6-10-5-2-3-7-11(10)14/h9-11H,2-8H2,1H3,(H2,13,17)/t9?,10-,11-/m1/s1.
What are the key properties of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide?
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide has a molecular weight of 290.45 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide is sourced from PubChem (CID 102726418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).