methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate

C10H11ClO3S — CID 116919231

IUPACmethyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C10H11ClO3S/c1-10(2,9(13)14-3)8(12)6-4-5-7(11)15-6/h4-5H,1-3H3
InChIKeyVSQBHBDYFCNHFQ-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.78
Rot. Bonds3

About methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate

methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate (PubChem CID 116919231) has the molecular formula C10H11ClO3S and a molecular weight of 246.71 g/mol. Its IUPAC name is methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate
PubChem CID116919231
Molecular FormulaC10H11ClO3S
Molecular Weight246.71 g/mol
Exact Mass246.01
IUPAC Namemethyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C10H11ClO3S/c1-10(2,9(13)14-3)8(12)6-4-5-7(11)15-6/h4-5H,1-3H3
InChIKeyVSQBHBDYFCNHFQ-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(5-chlorothiophen-2-yl)-2,2,3-trimethylbutan-1-one
CID 116573539
2,2,2-trichloro-1-(5-chlorothiophen-2-yl)ethanone
CID 131075408
2-amino-1-(5-chlorothiophen-2-yl)-2-methylpentan-1-one
CID 116556943
methyl 2-[(5-chlorothiophen-2-yl)-methylamino]-2-methylpropanoate
CID 115128347
2-amino-1-(5-chlorothiophen-2-yl)-2-phenylpropan-1-one
CID 116563850
1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024754
N-(2-amino-2-methylpropyl)-5-chlorothiophene-2-carboxamide
CID 81483239
methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate
CID 11127694
methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
CID 4962746
5-chloro-N-(2,3-dihydroxy-2-methylpropyl)thiophene-2-carboxamide
CID 66170632
methyl 2-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carboxylate
CID 10060402
5-chloro-N-(3,3-dimethyl-2-oxobutyl)thiophene-2-carboxamide
CID 64991724

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate (CID 116919231) is methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate is COC(=O)C(C)(C)C(=O)c1ccc(Cl)s1.
What is the InChIKey of methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate?
The InChIKey is VSQBHBDYFCNHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c1-10(2,9(13)14-3)8(12)6-4-5-7(11)15-6/h4-5H,1-3H3.
What are the key properties of methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate?
methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate has a molecular weight of 246.71 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 116919231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).