3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol

C9H17NS — CID 173303099

IUPAC3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol
SMILESCC1=CCN[C@H](CCCS)C1
InChIInChI=1S/C9H17NS/c1-8-4-5-10-9(7-8)3-2-6-11/h4,9-11H,2-3,5-7H2,1H3/t9-/m1/s1
InChIKeyMYQBCKWDONZTOF-SECBINFHSA-N
MW171.31 g/mol
LogP2.00
Rot. Bonds3

About 3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol

3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol (PubChem CID 173303099) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol.

Molecular Properties

Compound Name3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol
PubChem CID173303099
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol
SMILESCC1=CCN[C@H](CCCS)C1
InChIInChI=1S/C9H17NS/c1-8-4-5-10-9(7-8)3-2-6-11/h4,9-11H,2-3,5-7H2,1H3/t9-/m1/s1
InChIKeyMYQBCKWDONZTOF-SECBINFHSA-N
XLogP2.00
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol?
The IUPAC name of 3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol (CID 173303099) is 3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol.
What is the SMILES notation for 3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol?
The canonical SMILES for 3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol is CC1=CCN[C@H](CCCS)C1.
What is the InChIKey of 3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol?
The InChIKey is MYQBCKWDONZTOF-SECBINFHSA-N. The full InChI is InChI=1S/C9H17NS/c1-8-4-5-10-9(7-8)3-2-6-11/h4,9-11H,2-3,5-7H2,1H3/t9-/m1/s1.
What are the key properties of 3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol?
3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol has a molecular weight of 171.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol is sourced from PubChem (CID 173303099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).