S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate

C7H11N3O2S — CID 156527890

IUPACS-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate
SMILESCSC(=O)COCc1cn(C)nn1
InChIInChI=1S/C7H11N3O2S/c1-10-3-6(8-9-10)4-12-5-7(11)13-2/h3H,4-5H2,1-2H3
InChIKeyPQSIPCALFRJSJU-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.22
Rot. Bonds4

About S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate

S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate (PubChem CID 156527890) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate.

Molecular Properties

Compound NameS-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate
PubChem CID156527890
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC NameS-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate
SMILESCSC(=O)COCc1cn(C)nn1
InChIInChI=1S/C7H11N3O2S/c1-10-3-6(8-9-10)4-12-5-7(11)13-2/h3H,4-5H2,1-2H3
InChIKeyPQSIPCALFRJSJU-UHFFFAOYSA-N
XLogP0.22
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[(1-methyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 176816953
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
4-(2-(18F)fluoroethoxymethyl)-1-methyltriazole
CID 87414714
(2S)-2-[(1-methyltriazol-4-yl)methoxy]propanoic acid
CID 107040987
3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one
CID 107047490
3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
CID 107047590
4-(1-methyltriazol-4-yl)butaneperoxoic acid
CID 177359590
(1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate
CID 107052085
4-(1-methoxyethoxymethyl)-1-methyltriazole
CID 174763188
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
N-[2-[(1-methyltriazol-4-yl)methoxy]ethyl]propan-1-amine
CID 107044413

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate?
The IUPAC name of S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate (CID 156527890) is S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate.
What is the SMILES notation for S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate?
The canonical SMILES for S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate is CSC(=O)COCc1cn(C)nn1.
What is the InChIKey of S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate?
The InChIKey is PQSIPCALFRJSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-10-3-6(8-9-10)4-12-5-7(11)13-2/h3H,4-5H2,1-2H3.
What are the key properties of S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate?
S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate has a molecular weight of 201.25 g/mol, XLogP of 0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-[(1-methyltriazol-4-yl)methoxy]ethanethioate is sourced from PubChem (CID 156527890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).