methoxymethane;3-sulfanylbenzoic acid

C9H12O3S — CID 21139471

IUPACmethoxymethane;3-sulfanylbenzoic acid
SMILESCOC.O=C(O)c1cccc(S)c1
InChIInChI=1S/C7H6O2S.C2H6O/c8-7(9)5-2-1-3-6(10)4-5;1-3-2/h1-4,10H,(H,8,9);1-2H3
InChIKeyITWUHJNJKXGSCN-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.94
Rot. Bonds1

About methoxymethane;3-sulfanylbenzoic acid

methoxymethane;3-sulfanylbenzoic acid (PubChem CID 21139471) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is methoxymethane;3-sulfanylbenzoic acid.

Molecular Properties

Compound Namemethoxymethane;3-sulfanylbenzoic acid
PubChem CID21139471
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Namemethoxymethane;3-sulfanylbenzoic acid
SMILESCOC.O=C(O)c1cccc(S)c1
InChIInChI=1S/C7H6O2S.C2H6O/c8-7(9)5-2-1-3-6(10)4-5;1-3-2/h1-4,10H,(H,8,9);1-2H3
InChIKeyITWUHJNJKXGSCN-UHFFFAOYSA-N
XLogP1.94
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-dicarboxylic acid;rhodium
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benzene-1,3-dicarboxylic acid;phosphane
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benzene-1,3-dicarboxylic acid;titanium
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benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane
CID 158865175
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
CID 107019178
3-methylbenzoic acid
CID 7418
3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid
CID 123649222

Frequently Asked Questions

What is the IUPAC name of methoxymethane;3-sulfanylbenzoic acid?
The IUPAC name of methoxymethane;3-sulfanylbenzoic acid (CID 21139471) is methoxymethane;3-sulfanylbenzoic acid.
What is the SMILES notation for methoxymethane;3-sulfanylbenzoic acid?
The canonical SMILES for methoxymethane;3-sulfanylbenzoic acid is COC.O=C(O)c1cccc(S)c1.
What is the InChIKey of methoxymethane;3-sulfanylbenzoic acid?
The InChIKey is ITWUHJNJKXGSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S.C2H6O/c8-7(9)5-2-1-3-6(10)4-5;1-3-2/h1-4,10H,(H,8,9);1-2H3.
What are the key properties of methoxymethane;3-sulfanylbenzoic acid?
methoxymethane;3-sulfanylbenzoic acid has a molecular weight of 200.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethane;3-sulfanylbenzoic acid is sourced from PubChem (CID 21139471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).