[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol

C13H18O2S — CID 116872512

IUPAC[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol
SMILESCOc1c(C)cc(C2(CS)COC2)cc1C
InChIInChI=1S/C13H18O2S/c1-9-4-11(5-10(2)12(9)14-3)13(8-16)6-15-7-13/h4-5,16H,6-8H2,1-3H3
InChIKeySYNKVYRJVCPWDH-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.51
Rot. Bonds3

About [3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol

[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol (PubChem CID 116872512) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is [3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol.

Molecular Properties

Compound Name[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol
PubChem CID116872512
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol
SMILESCOc1c(C)cc(C2(CS)COC2)cc1C
InChIInChI=1S/C13H18O2S/c1-9-4-11(5-10(2)12(9)14-3)13(8-16)6-15-7-13/h4-5,16H,6-8H2,1-3H3
InChIKeySYNKVYRJVCPWDH-UHFFFAOYSA-N
XLogP2.51
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.51
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

[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanol
CID 116829779
[3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol
CID 116872520
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
[3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol
CID 116872471
[3-(6-methylnaphthalen-2-yl)oxetan-3-yl]methanethiol
CID 116872519
1-(4-methoxy-3,5-dimethylphenyl)cyclopropan-1-ol
CID 117283028
2-[3-(4-methoxy-2,3,5-trimethylphenyl)oxetan-3-yl]-N-methylethanamine
CID 116869665
N-[[3-(2-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methyl]propan-2-amine
CID 116870590
[1-(3-chloro-4-methoxy-5-methylphenyl)cyclopropyl]methanamine
CID 84790715
3-(chloromethyl)-3-(4-methoxy-2,3,6-trimethylphenyl)oxetane
CID 116871462

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol?
The IUPAC name of [3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol (CID 116872512) is [3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol.
What is the SMILES notation for [3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol?
The canonical SMILES for [3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol is COc1c(C)cc(C2(CS)COC2)cc1C.
What is the InChIKey of [3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol?
The InChIKey is SYNKVYRJVCPWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9-4-11(5-10(2)12(9)14-3)13(8-16)6-15-7-13/h4-5,16H,6-8H2,1-3H3.
What are the key properties of [3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol?
[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol has a molecular weight of 238.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol is sourced from PubChem (CID 116872512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).