1-(5-chlorothiophen-2-yl)butane-1,3-dione

C8H7ClO2S — CID 43439048

IUPAC1-(5-chlorothiophen-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H7ClO2S/c1-5(10)4-6(11)7-2-3-8(9)12-7/h2-3H,4H2,1H3
InChIKeyGRWIUBTUWASPBK-UHFFFAOYSA-N
MW202.66 g/mol
LogP2.56
Rot. Bonds3

About 1-(5-chlorothiophen-2-yl)butane-1,3-dione

1-(5-chlorothiophen-2-yl)butane-1,3-dione (PubChem CID 43439048) has the molecular formula C8H7ClO2S and a molecular weight of 202.66 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)butane-1,3-dione
PubChem CID43439048
Molecular FormulaC8H7ClO2S
Molecular Weight202.66 g/mol
Exact Mass201.99
IUPAC Name1-(5-chlorothiophen-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H7ClO2S/c1-5(10)4-6(11)7-2-3-8(9)12-7/h2-3H,4H2,1H3
InChIKeyGRWIUBTUWASPBK-UHFFFAOYSA-N
XLogP2.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chlorothiophen-2-yl)pentane-1,4-dione
CID 82127105
methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
CID 4962746
1-(5-bromothiophen-2-yl)butane-1,3-dione
CID 42614631
1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione
CID 63320072
[2-(5-chlorothiophen-2-yl)-2-oxoethyl]carbamic acid
CID 89478549
4-amino-1-(5-chlorothiophen-2-yl)-4-methylpentan-1-one
CID 116571258
2-[[2-(5-chlorothiophen-2-yl)-2-oxoethyl]amino]acetic acid
CID 82475711
1-(5-chlorothiophen-2-yl)-2-(2-methylpropylamino)ethanone
CID 94261007
1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 102801743
methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate
CID 43414169
4-(5-chlorothiophen-2-yl)-N-methoxy-4-oxobutanamide
CID 43054602
1-(5-chlorothiophen-2-yl)-2-ethylsulfinylethanone
CID 64640067

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)butane-1,3-dione?
The IUPAC name of 1-(5-chlorothiophen-2-yl)butane-1,3-dione (CID 43439048) is 1-(5-chlorothiophen-2-yl)butane-1,3-dione.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)butane-1,3-dione?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)butane-1,3-dione is CC(=O)CC(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)butane-1,3-dione?
The InChIKey is GRWIUBTUWASPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2S/c1-5(10)4-6(11)7-2-3-8(9)12-7/h2-3H,4H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)butane-1,3-dione?
1-(5-chlorothiophen-2-yl)butane-1,3-dione has a molecular weight of 202.66 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)butane-1,3-dione is sourced from PubChem (CID 43439048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).