[3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol

C14H20O2S — CID 116872520

IUPAC[3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol
SMILESCOc1c(C)c(C)cc(C)c1C1(CS)COC1
InChIInChI=1S/C14H20O2S/c1-9-5-10(2)12(13(15-4)11(9)3)14(8-17)6-16-7-14/h5,17H,6-8H2,1-4H3
InChIKeyRYGKWVVNMIWFHT-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.82
Rot. Bonds3

About [3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol

[3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol (PubChem CID 116872520) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is [3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol.

Molecular Properties

Compound Name[3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol
PubChem CID116872520
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name[3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol
SMILESCOc1c(C)c(C)cc(C)c1C1(CS)COC1
InChIInChI=1S/C14H20O2S/c1-9-5-10(2)12(13(15-4)11(9)3)14(8-17)6-16-7-14/h5,17H,6-8H2,1-4H3
InChIKeyRYGKWVVNMIWFHT-UHFFFAOYSA-N
XLogP2.82
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]propan-2-one
CID 116873879
[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol
CID 116872512
3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-amine
CID 116872712
2-(2-methoxy-3,4,6-trimethylphenyl)-2-methyloxirane
CID 116864143
[3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol
CID 116872471
[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanol
CID 116829779
3-(chloromethyl)-3-(4-methoxy-2,3,6-trimethylphenyl)oxetane
CID 116871462
1-(2-methoxy-3,4,6-trimethylphenyl)cyclobutan-1-amine
CID 117112931
3-[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]propan-1-amine
CID 116870103
N-[[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methyl]propan-2-amine
CID 116870615
3-[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]-2-methylpropan-1-amine
CID 116870298
2-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol
CID 116927327

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol?
The IUPAC name of [3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol (CID 116872520) is [3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol.
What is the SMILES notation for [3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol?
The canonical SMILES for [3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol is COc1c(C)c(C)cc(C)c1C1(CS)COC1.
What is the InChIKey of [3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol?
The InChIKey is RYGKWVVNMIWFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-9-5-10(2)12(13(15-4)11(9)3)14(8-17)6-16-7-14/h5,17H,6-8H2,1-4H3.
What are the key properties of [3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol?
[3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol has a molecular weight of 252.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol is sourced from PubChem (CID 116872520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).