1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate

C9H15N3O2S — CID 155094676

IUPAC1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate
SMILESCC(S)OC(=O)Cn1cc(C(C)C)nn1
InChIInChI=1S/C9H15N3O2S/c1-6(2)8-4-12(11-10-8)5-9(13)14-7(3)15/h4,6-7,15H,5H2,1-3H3
InChIKeyBTJHTVDCFWTURZ-UHFFFAOYSA-N
MW229.31 g/mol
LogP1.22
Rot. Bonds4

About 1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate

1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate (PubChem CID 155094676) has the molecular formula C9H15N3O2S and a molecular weight of 229.31 g/mol. Its IUPAC name is 1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate.

Molecular Properties

Compound Name1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate
PubChem CID155094676
Molecular FormulaC9H15N3O2S
Molecular Weight229.31 g/mol
Exact Mass229.09
IUPAC Name1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate
SMILESCC(S)OC(=O)Cn1cc(C(C)C)nn1
InChIInChI=1S/C9H15N3O2S/c1-6(2)8-4-12(11-10-8)5-9(13)14-7(3)15/h4,6-7,15H,5H2,1-3H3
InChIKeyBTJHTVDCFWTURZ-UHFFFAOYSA-N
XLogP1.22
TPSA57.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]acetate
CID 95721059
methane;2-methyl-N-[(4-propan-2-yltriazol-1-yl)methyl]propanamide
CID 160921955
ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate
CID 164942287
4-(4-propan-2-yltriazol-1-yl)butanoic acid
CID 164942263
(4-propan-2-yltriazol-1-yl)methylphosphane
CID 59576295
2-[4-[(1R)-1-aminoethyl]triazol-1-yl]acetic acid
CID 96739590
ethane;3-(4-propan-2-yltriazol-1-yl)propan-1-ol
CID 170610061
4-propan-2-yl-1-(2-propan-2-yloxypropyl)triazole
CID 177261425
methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate
CID 81443796
2-[4-(1-hydroxyethyl)triazol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 81445204
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
2-[4-(diethoxymethyl)triazol-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 66214550

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate?
The IUPAC name of 1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate (CID 155094676) is 1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate.
What is the SMILES notation for 1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate?
The canonical SMILES for 1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate is CC(S)OC(=O)Cn1cc(C(C)C)nn1.
What is the InChIKey of 1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate?
The InChIKey is BTJHTVDCFWTURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6(2)8-4-12(11-10-8)5-9(13)14-7(3)15/h4,6-7,15H,5H2,1-3H3.
What are the key properties of 1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate?
1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate has a molecular weight of 229.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate is sourced from PubChem (CID 155094676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).