2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol

C11H21NS — CID 126624374

IUPAC2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol
SMILESCC(C)N1CCC=CC1C(C)(C)S
InChIInChI=1S/C11H21NS/c1-9(2)12-8-6-5-7-10(12)11(3,4)13/h5,7,9-10,13H,6,8H2,1-4H3
InChIKeyPMVKCRKVORRBAF-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.73
Rot. Bonds2

About 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol

2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol (PubChem CID 126624374) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol
PubChem CID126624374
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol
SMILESCC(C)N1CCC=CC1C(C)(C)S
InChIInChI=1S/C11H21NS/c1-9(2)12-8-6-5-7-10(12)11(3,4)13/h5,7,9-10,13H,6,8H2,1-4H3
InChIKeyPMVKCRKVORRBAF-UHFFFAOYSA-N
XLogP2.73
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
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 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol?
The IUPAC name of 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol (CID 126624374) is 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol.
What is the SMILES notation for 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol?
The canonical SMILES for 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol is CC(C)N1CCC=CC1C(C)(C)S.
What is the InChIKey of 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol?
The InChIKey is PMVKCRKVORRBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-9(2)12-8-6-5-7-10(12)11(3,4)13/h5,7,9-10,13H,6,8H2,1-4H3.
What are the key properties of 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol?
2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol has a molecular weight of 199.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-6-yl)propane-2-thiol is sourced from PubChem (CID 126624374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).