1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol

C13H24N2S — CID 138552918

IUPAC1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol
SMILESCCC(S)N1CCC[C@H]1C1=CCN(C)CC1
InChIInChI=1S/C13H24N2S/c1-3-13(16)15-8-4-5-12(15)11-6-9-14(2)10-7-11/h6,12-13,16H,3-5,7-10H2,1-2H3/t12-,13?/m0/s1
InChIKeyGUXIVJJFUSRDHN-UEWDXFNNSA-N
MW240.42 g/mol
LogP2.38
Rot. Bonds3

About 1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol

1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol (PubChem CID 138552918) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol.

Molecular Properties

Compound Name1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol
PubChem CID138552918
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol
SMILESCCC(S)N1CCC[C@H]1C1=CCN(C)CC1
InChIInChI=1S/C13H24N2S/c1-3-13(16)15-8-4-5-12(15)11-6-9-14(2)10-7-11/h6,12-13,16H,3-5,7-10H2,1-2H3/t12-,13?/m0/s1
InChIKeyGUXIVJJFUSRDHN-UEWDXFNNSA-N
XLogP2.38
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol?
The IUPAC name of 1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol (CID 138552918) is 1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol.
What is the SMILES notation for 1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol?
The canonical SMILES for 1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol is CCC(S)N1CCC[C@H]1C1=CCN(C)CC1.
What is the InChIKey of 1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol?
The InChIKey is GUXIVJJFUSRDHN-UEWDXFNNSA-N. The full InChI is InChI=1S/C13H24N2S/c1-3-13(16)15-8-4-5-12(15)11-6-9-14(2)10-7-11/h6,12-13,16H,3-5,7-10H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of 1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol?
1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol has a molecular weight of 240.42 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]propane-1-thiol is sourced from PubChem (CID 138552918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).