[3-(2-methoxyoxan-4-yl)phenyl]methanethiol

C13H18O2S — CID 22246192

IUPAC[3-(2-methoxyoxan-4-yl)phenyl]methanethiol
SMILESCOC1CC(c2cccc(CS)c2)CCO1
InChIInChI=1S/C13H18O2S/c1-14-13-8-12(5-6-15-13)11-4-2-3-10(7-11)9-16/h2-4,7,12-13,16H,5-6,8-9H2,1H3
InChIKeyVDUQPZQMAWMUTF-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.98
Rot. Bonds3

About [3-(2-methoxyoxan-4-yl)phenyl]methanethiol

[3-(2-methoxyoxan-4-yl)phenyl]methanethiol (PubChem CID 22246192) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is [3-(2-methoxyoxan-4-yl)phenyl]methanethiol.

Molecular Properties

Compound Name[3-(2-methoxyoxan-4-yl)phenyl]methanethiol
PubChem CID22246192
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name[3-(2-methoxyoxan-4-yl)phenyl]methanethiol
SMILESCOC1CC(c2cccc(CS)c2)CCO1
InChIInChI=1S/C13H18O2S/c1-14-13-8-12(5-6-15-13)11-4-2-3-10(7-11)9-16/h2-4,7,12-13,16H,5-6,8-9H2,1H3
InChIKeyVDUQPZQMAWMUTF-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyoxan-4-yl)phenyl]methanethiol?
The IUPAC name of [3-(2-methoxyoxan-4-yl)phenyl]methanethiol (CID 22246192) is [3-(2-methoxyoxan-4-yl)phenyl]methanethiol.
What is the SMILES notation for [3-(2-methoxyoxan-4-yl)phenyl]methanethiol?
The canonical SMILES for [3-(2-methoxyoxan-4-yl)phenyl]methanethiol is COC1CC(c2cccc(CS)c2)CCO1.
What is the InChIKey of [3-(2-methoxyoxan-4-yl)phenyl]methanethiol?
The InChIKey is VDUQPZQMAWMUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-14-13-8-12(5-6-15-13)11-4-2-3-10(7-11)9-16/h2-4,7,12-13,16H,5-6,8-9H2,1H3.
What are the key properties of [3-(2-methoxyoxan-4-yl)phenyl]methanethiol?
[3-(2-methoxyoxan-4-yl)phenyl]methanethiol has a molecular weight of 238.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyoxan-4-yl)phenyl]methanethiol is sourced from PubChem (CID 22246192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).