2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol

C13H21NOS — CID 166941975

IUPAC2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol
SMILESCc1ccc(C(C)(C)C)c(OC(C)(C)S)n1
InChIInChI=1S/C13H21NOS/c1-9-7-8-10(12(2,3)4)11(14-9)15-13(5,6)16/h7-8,16H,1-6H3
InChIKeyCBYOFNJSDFZNCU-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.73
Rot. Bonds2

About 2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol

2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol (PubChem CID 166941975) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol.

Molecular Properties

Compound Name2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol
PubChem CID166941975
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol
SMILESCc1ccc(C(C)(C)C)c(OC(C)(C)S)n1
InChIInChI=1S/C13H21NOS/c1-9-7-8-10(12(2,3)4)11(14-9)15-13(5,6)16/h7-8,16H,1-6H3
InChIKeyCBYOFNJSDFZNCU-UHFFFAOYSA-N
XLogP3.73
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-2-(3-tert-butyl-6-methyl-2-pyridinyl)-6-methylpyridine
CID 101192388
3-tert-butyl-2,6-dimethylpyridine
CID 58870278
2-bromo-3-tert-butyl-6-methylpyridine
CID 162468715
3-tert-butyl-N,N,6-trimethylpyridin-2-amine
CID 153310701
2-methoxy-6-methyl-3-(trifluoromethyl)pyridine
CID 70661653
5-tert-butyl-2-methylquinolin-8-ol
CID 59538406
6,8-ditert-butyl-2-methylquinoline
CID 167019178
N-(3-tert-butyl-6-methyl-2-pyridinyl)-N-methylmethanesulfonamide
CID 167101395
5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 140917962
3-methoxy-6-methyl-2-(trifluoromethoxy)pyridine
CID 130093146
2-(2,6-dimethyl-3-pyridinyl)-N-methylpropan-2-amine
CID 89093756
6-tert-butyl-5-methoxy-8-(2-methoxy-6-methyl-3-pyridinyl)-3-methylquinoline
CID 58536724

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol?
The IUPAC name of 2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol (CID 166941975) is 2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol.
What is the SMILES notation for 2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol?
The canonical SMILES for 2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol is Cc1ccc(C(C)(C)C)c(OC(C)(C)S)n1.
What is the InChIKey of 2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol?
The InChIKey is CBYOFNJSDFZNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-9-7-8-10(12(2,3)4)11(14-9)15-13(5,6)16/h7-8,16H,1-6H3.
What are the key properties of 2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol?
2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol has a molecular weight of 239.38 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-6-methyl-2-pyridinyl)oxy]propane-2-thiol is sourced from PubChem (CID 166941975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).