2-(dimethoxymethyl)benzenecarbothioic S-acid

C10H12O3S — CID 21296747

IUPAC2-(dimethoxymethyl)benzenecarbothioic S-acid
SMILESCOC(OC)c1ccccc1C(=O)S
InChIInChI=1S/C10H12O3S/c1-12-10(13-2)8-6-4-3-5-7(8)9(11)14/h3-6,10H,1-2H3,(H,11,14)
InChIKeyFRZRQCAETGQFHU-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.05
Rot. Bonds4

About 2-(dimethoxymethyl)benzenecarbothioic S-acid

2-(dimethoxymethyl)benzenecarbothioic S-acid (PubChem CID 21296747) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(dimethoxymethyl)benzenecarbothioic S-acid.

Molecular Properties

Compound Name2-(dimethoxymethyl)benzenecarbothioic S-acid
PubChem CID21296747
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name2-(dimethoxymethyl)benzenecarbothioic S-acid
SMILESCOC(OC)c1ccccc1C(=O)S
InChIInChI=1S/C10H12O3S/c1-12-10(13-2)8-6-4-3-5-7(8)9(11)14/h3-6,10H,1-2H3,(H,11,14)
InChIKeyFRZRQCAETGQFHU-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethoxymethyl)phenyl]-2-(methylamino)ethanone
CID 84788996
benzenethiol;2-sulfanylbenzenecarbothioic S-acid
CID 87477065
2-[hydroxy(methoxy)methyl]benzoic acid
CID 90208008
1-[2-(1-methoxyethyl)phenyl]ethanone
CID 86011616
methyl 4-(dimethoxymethyl)naphthalene-1-carboxylate
CID 121333803
2-[chloro(methoxy)methyl]benzamide
CID 68766878
2-hydroxybenzenecarbothioic S-acid;manganese
CID 88742356
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
2-[methoxy(methylsulfanyl)methyl]benzoic acid
CID 66599925
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
2-[2-(2-chloro-1-methoxy-2-oxoethyl)phenyl]-2-methoxyacetyl chloride
CID 88797101

Frequently Asked Questions

What is the IUPAC name of 2-(dimethoxymethyl)benzenecarbothioic S-acid?
The IUPAC name of 2-(dimethoxymethyl)benzenecarbothioic S-acid (CID 21296747) is 2-(dimethoxymethyl)benzenecarbothioic S-acid.
What is the SMILES notation for 2-(dimethoxymethyl)benzenecarbothioic S-acid?
The canonical SMILES for 2-(dimethoxymethyl)benzenecarbothioic S-acid is COC(OC)c1ccccc1C(=O)S.
What is the InChIKey of 2-(dimethoxymethyl)benzenecarbothioic S-acid?
The InChIKey is FRZRQCAETGQFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-12-10(13-2)8-6-4-3-5-7(8)9(11)14/h3-6,10H,1-2H3,(H,11,14).
What are the key properties of 2-(dimethoxymethyl)benzenecarbothioic S-acid?
2-(dimethoxymethyl)benzenecarbothioic S-acid has a molecular weight of 212.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxymethyl)benzenecarbothioic S-acid is sourced from PubChem (CID 21296747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).