3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol

C16H25NO2S — CID 79955729

IUPAC3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol
SMILESCOc1c(C)cnc(CC2(O)CSCCC2(C)C)c1C
InChIInChI=1S/C16H25NO2S/c1-11-9-17-13(12(2)14(11)19-5)8-16(18)10-20-7-6-15(16,3)4/h9,18H,6-8,10H2,1-5H3
InChIKeyJPSWSTGPCFMBFV-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.14
Rot. Bonds3

About 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol (PubChem CID 79955729) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol
PubChem CID79955729
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol
SMILESCOc1c(C)cnc(CC2(O)CSCCC2(C)C)c1C
InChIInChI=1S/C16H25NO2S/c1-11-9-17-13(12(2)14(11)19-5)8-16(18)10-20-7-6-15(16,3)4/h9,18H,6-8,10H2,1-5H3
InChIKeyJPSWSTGPCFMBFV-UHFFFAOYSA-N
XLogP3.14
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol with MolForge

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Related Compounds

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2,2,5,5-tetramethyloxolan-3-ol
CID 79913158
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclohexan-1-ol
CID 65142759
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopropane-1-carboxylic acid
CID 66024192
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thiolan-2-yl]methanamine
CID 83173757
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol
CID 65145771
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N,3-dimethylcyclopentan-1-amine
CID 116539196
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 82855728
1-[1-hydroxy-2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]cyclopentan-1-ol
CID 103448486
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-propan-2-ylcyclobutan-1-ol
CID 103564266
N-[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopropyl]methyl]-2-methylpropan-1-amine
CID 66025589
[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methanol
CID 66058388
1-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclobutyl]-N-methylmethanamine
CID 65194645

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol?
The IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol (CID 79955729) is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol is COc1c(C)cnc(CC2(O)CSCCC2(C)C)c1C.
What is the InChIKey of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol?
The InChIKey is JPSWSTGPCFMBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-11-9-17-13(12(2)14(11)19-5)8-16(18)10-20-7-6-15(16,3)4/h9,18H,6-8,10H2,1-5H3.
What are the key properties of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol?
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol has a molecular weight of 295.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol is sourced from PubChem (CID 79955729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).