ethane;3-methoxybenzenethiol;methoxymethane

C11H20O2S — CID 91142132

IUPACethane;3-methoxybenzenethiol;methoxymethane
SMILESCC.COC.COc1cccc(S)c1
InChIInChI=1S/C7H8OS.C2H6O.C2H6/c1-8-6-3-2-4-7(9)5-6;1-3-2;1-2/h2-5,9H,1H3;1-2H3;1-2H3
InChIKeyBMASNRGMKNNMNL-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.27
Rot. Bonds1

About ethane;3-methoxybenzenethiol;methoxymethane

ethane;3-methoxybenzenethiol;methoxymethane (PubChem CID 91142132) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is ethane;3-methoxybenzenethiol;methoxymethane.

Molecular Properties

Compound Nameethane;3-methoxybenzenethiol;methoxymethane
PubChem CID91142132
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nameethane;3-methoxybenzenethiol;methoxymethane
SMILESCC.COC.COc1cccc(S)c1
InChIInChI=1S/C7H8OS.C2H6O.C2H6/c1-8-6-3-2-4-7(9)5-6;1-3-2;1-2/h2-5,9H,1H3;1-2H3;1-2H3
InChIKeyBMASNRGMKNNMNL-UHFFFAOYSA-N
XLogP3.27
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.27
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 ethane;3-methoxybenzenethiol;methoxymethane?
The IUPAC name of ethane;3-methoxybenzenethiol;methoxymethane (CID 91142132) is ethane;3-methoxybenzenethiol;methoxymethane.
What is the SMILES notation for ethane;3-methoxybenzenethiol;methoxymethane?
The canonical SMILES for ethane;3-methoxybenzenethiol;methoxymethane is CC.COC.COc1cccc(S)c1.
What is the InChIKey of ethane;3-methoxybenzenethiol;methoxymethane?
The InChIKey is BMASNRGMKNNMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS.C2H6O.C2H6/c1-8-6-3-2-4-7(9)5-6;1-3-2;1-2/h2-5,9H,1H3;1-2H3;1-2H3.
What are the key properties of ethane;3-methoxybenzenethiol;methoxymethane?
ethane;3-methoxybenzenethiol;methoxymethane has a molecular weight of 216.35 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxybenzenethiol;methoxymethane is sourced from PubChem (CID 91142132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).