(4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol

C9H13NO2S — CID 174259163

IUPAC(4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol
SMILESCOc1cnc(CS)c(C)c1OC
InChIInChI=1S/C9H13NO2S/c1-6-7(5-13)10-4-8(11-2)9(6)12-3/h4,13H,5H2,1-3H3
InChIKeyRFYCQXHZEFJQBD-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.84
Rot. Bonds3

About (4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol

(4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol (PubChem CID 174259163) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is (4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol.

Molecular Properties

Compound Name(4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol
PubChem CID174259163
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name(4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol
SMILESCOc1cnc(CS)c(C)c1OC
InChIInChI=1S/C9H13NO2S/c1-6-7(5-13)10-4-8(11-2)9(6)12-3/h4,13H,5H2,1-3H3
InChIKeyRFYCQXHZEFJQBD-UHFFFAOYSA-N
XLogP1.84
TPSA31.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-5-methoxy-3-methyl-4-(trifluoromethoxy)pyridine
CID 130113320
(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methanol
CID 54539942
2-(bromomethyl)-5-ethyl-4-methoxy-3-methylpyridine
CID 68794198
3-methoxy-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]aniline
CID 62110783
3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane;ethane
CID 170587698
6-(difluoromethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methyl]-1H-benzimidazole
CID 152712087
(6,7-dimethoxy-4-methylisoquinolin-3-yl)methanol
CID 11107234
1-methoxy-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)-2-methylpropan-2-amine
CID 62620926
2-(chloromethyl)-4-(difluoromethyl)-3,5-dimethoxypyridine
CID 118854941
2-(bromomethyl)-3-(difluoromethyl)-5-methoxy-4-methylpyridine
CID 130087790
2-[3-chloro-2-(chloromethyl)propyl]-4-methoxy-3,5-dimethylpyridine
CID 79447743
4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]morpholine
CID 171130228

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol?
The IUPAC name of (4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol (CID 174259163) is (4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol.
What is the SMILES notation for (4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol?
The canonical SMILES for (4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol is COc1cnc(CS)c(C)c1OC.
What is the InChIKey of (4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol?
The InChIKey is RFYCQXHZEFJQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6-7(5-13)10-4-8(11-2)9(6)12-3/h4,13H,5H2,1-3H3.
What are the key properties of (4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol?
(4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol has a molecular weight of 199.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-3-methyl-2-pyridinyl)methanethiol is sourced from PubChem (CID 174259163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).