1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one

C10H13ClO2S — CID 107361618

IUPAC1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one
SMILESCOCC(C)CC(=O)c1sccc1Cl
InChIInChI=1S/C10H13ClO2S/c1-7(6-13-2)5-9(12)10-8(11)3-4-14-10/h3-4,7H,5-6H2,1-2H3
InChIKeyRPPNTIDAQNJXSG-UHFFFAOYSA-N
MW232.73 g/mol
LogP3.26
Rot. Bonds5

About 1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one

1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one (PubChem CID 107361618) has the molecular formula C10H13ClO2S and a molecular weight of 232.73 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one
PubChem CID107361618
Molecular FormulaC10H13ClO2S
Molecular Weight232.73 g/mol
Exact Mass232.03
IUPAC Name1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one
SMILESCOCC(C)CC(=O)c1sccc1Cl
InChIInChI=1S/C10H13ClO2S/c1-7(6-13-2)5-9(12)10-8(11)3-4-14-10/h3-4,7H,5-6H2,1-2H3
InChIKeyRPPNTIDAQNJXSG-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(3-chlorothiophen-2-yl)-4-methylpentan-1-one
CID 107361549
1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one
CID 80529884
1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one
CID 105095321
3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one
CID 107361556
1-(3-chlorothiophen-2-yl)-2-(4-methoxyphenyl)ethanone
CID 80530028
1-(3-chlorothiophen-2-yl)-2-methylsulfanylethanone
CID 80645182
2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone
CID 107359344
3-amino-1-(3-chlorothiophen-2-yl)-2-methylpropan-1-one
CID 107361410
1-(3-chlorothiophen-2-yl)pent-3-yn-1-one
CID 114964884
methyl 3-[(3-chlorothiophene-2-carbonyl)-methylamino]-2-methylpropanoate
CID 80641870
4-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063453
5-methoxy-4-methyl-1-thiophen-2-ylpentan-2-one
CID 105088730

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one (CID 107361618) is 1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one is COCC(C)CC(=O)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one?
The InChIKey is RPPNTIDAQNJXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S/c1-7(6-13-2)5-9(12)10-8(11)3-4-14-10/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one?
1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one has a molecular weight of 232.73 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 107361618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).