2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone

C10H13ClOS2 — CID 107359344

IUPAC2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone
SMILESCCC(C)SCC(=O)c1sccc1Cl
InChIInChI=1S/C10H13ClOS2/c1-3-7(2)14-6-9(12)10-8(11)4-5-13-10/h4-5,7H,3,6H2,1-2H3
InChIKeyFJUCNFLNTXWWCY-UHFFFAOYSA-N
MW248.80 g/mol
LogP4.12
Rot. Bonds5

About 2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone

2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone (PubChem CID 107359344) has the molecular formula C10H13ClOS2 and a molecular weight of 248.80 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone
PubChem CID107359344
Molecular FormulaC10H13ClOS2
Molecular Weight248.80 g/mol
Exact Mass248.01
IUPAC Name2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone
SMILESCCC(C)SCC(=O)c1sccc1Cl
InChIInChI=1S/C10H13ClOS2/c1-3-7(2)14-6-9(12)10-8(11)4-5-13-10/h4-5,7H,3,6H2,1-2H3
InChIKeyFJUCNFLNTXWWCY-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.80
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone
CID 43654797
1-(3-chlorothiophen-2-yl)-2-methylsulfanylethanone
CID 80645182
1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one
CID 80529884
3-amino-1-(3-chlorothiophen-2-yl)-4-methylpentan-1-one
CID 107361549
[2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate
CID 18526226
1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one
CID 107361618
1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one
CID 107307896
3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one
CID 107361556
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
2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone
CID 43218779
1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone
CID 79596052

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone (CID 107359344) is 2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone is CCC(C)SCC(=O)c1sccc1Cl.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone?
The InChIKey is FJUCNFLNTXWWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClOS2/c1-3-7(2)14-6-9(12)10-8(11)4-5-13-10/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone?
2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone has a molecular weight of 248.80 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 107359344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).