methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate

C10H15NO2S2 — CID 70914818

IUPACmethyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate
SMILESCOC(=O)CCCSc1nc(C)c(C)s1
InChIInChI=1S/C10H15NO2S2/c1-7-8(2)15-10(11-7)14-6-4-5-9(12)13-3/h4-6H2,1-3H3
InChIKeyZQYRQZXJAMAZLO-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.81
Rot. Bonds5

About methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate

methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate (PubChem CID 70914818) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate
PubChem CID70914818
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Namemethyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate
SMILESCOC(=O)CCCSc1nc(C)c(C)s1
InChIInChI=1S/C10H15NO2S2/c1-7-8(2)15-10(11-7)14-6-4-5-9(12)13-3/h4-6H2,1-3H3
InChIKeyZQYRQZXJAMAZLO-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate?
The IUPAC name of methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate (CID 70914818) is methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate is COC(=O)CCCSc1nc(C)c(C)s1.
What is the InChIKey of methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate?
The InChIKey is ZQYRQZXJAMAZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-7-8(2)15-10(11-7)14-6-4-5-9(12)13-3/h4-6H2,1-3H3.
What are the key properties of methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate?
methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate has a molecular weight of 245.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 70914818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).