methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate

C10H12O3S2 — CID 13293912

IUPACmethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1ccc(C)s1
InChIInChI=1S/C10H12O3S2/c1-7-3-4-10(15-7)14-6-8(11)5-9(12)13-2/h3-4H,5-6H2,1-2H3
InChIKeyPBANMFCAXVMQJR-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.28
Rot. Bonds5

About methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate

methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate (PubChem CID 13293912) has the molecular formula C10H12O3S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate
PubChem CID13293912
Molecular FormulaC10H12O3S2
Molecular Weight244.34 g/mol
Exact Mass244.02
IUPAC Namemethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1ccc(C)s1
InChIInChI=1S/C10H12O3S2/c1-7-3-4-10(15-7)14-6-8(11)5-9(12)13-2/h3-4H,5-6H2,1-2H3
InChIKeyPBANMFCAXVMQJR-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate?
The IUPAC name of methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate (CID 13293912) is methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate?
The canonical SMILES for methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate is COC(=O)CC(=O)CSc1ccc(C)s1.
What is the InChIKey of methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate?
The InChIKey is PBANMFCAXVMQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S2/c1-7-3-4-10(15-7)14-6-8(11)5-9(12)13-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate?
methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate has a molecular weight of 244.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 13293912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).