2-[chloro(thiophen-2-yl)methylidene]butanal

C9H9ClOS — CID 53423304

IUPAC2-[chloro(thiophen-2-yl)methylidene]butanal
SMILESCCC(C=O)=C(Cl)c1cccs1
InChIInChI=1S/C9H9ClOS/c1-2-7(6-11)9(10)8-4-3-5-12-8/h3-6H,2H2,1H3
InChIKeyIBTAMKGCTMRRHI-UHFFFAOYSA-N
MW200.69 g/mol
LogP3.31
Rot. Bonds3

About 2-[chloro(thiophen-2-yl)methylidene]butanal

2-[chloro(thiophen-2-yl)methylidene]butanal (PubChem CID 53423304) has the molecular formula C9H9ClOS and a molecular weight of 200.69 g/mol. Its IUPAC name is 2-[chloro(thiophen-2-yl)methylidene]butanal.

Molecular Properties

Compound Name2-[chloro(thiophen-2-yl)methylidene]butanal
PubChem CID53423304
Molecular FormulaC9H9ClOS
Molecular Weight200.69 g/mol
Exact Mass200.01
IUPAC Name2-[chloro(thiophen-2-yl)methylidene]butanal
SMILESCCC(C=O)=C(Cl)c1cccs1
InChIInChI=1S/C9H9ClOS/c1-2-7(6-11)9(10)8-4-3-5-12-8/h3-6H,2H2,1H3
InChIKeyIBTAMKGCTMRRHI-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-1-chlorobut-1-enyl]thiophene
CID 102087090
(E)-3-chloro-3-thiophen-2-ylprop-2-enal
CID 79002205
3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal
CID 142762455
1-thiophen-2-ylpropan-1-one
CID 26179
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enal
CID 119093865
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
(E)-2-thiophen-2-ylbut-2-enedial
CID 12654453
3-thiophen-2-ylpent-2-enoic acid
CID 61333342
3-thiophen-2-ylpent-2-enenitrile
CID 76913769
2-[(E)-1-chloro-1-thiophen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione
CID 135076902
2-[(1Z,4Z)-1-ethyl-5-thiophen-2-ylhexa-1,4-dienyl]thiophene
CID 59972359
N-(methyliminomethyl)thiophene-2-carboximidoyl chloride
CID 118390866

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(thiophen-2-yl)methylidene]butanal?
The IUPAC name of 2-[chloro(thiophen-2-yl)methylidene]butanal (CID 53423304) is 2-[chloro(thiophen-2-yl)methylidene]butanal.
What is the SMILES notation for 2-[chloro(thiophen-2-yl)methylidene]butanal?
The canonical SMILES for 2-[chloro(thiophen-2-yl)methylidene]butanal is CCC(C=O)=C(Cl)c1cccs1.
What is the InChIKey of 2-[chloro(thiophen-2-yl)methylidene]butanal?
The InChIKey is IBTAMKGCTMRRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClOS/c1-2-7(6-11)9(10)8-4-3-5-12-8/h3-6H,2H2,1H3.
What are the key properties of 2-[chloro(thiophen-2-yl)methylidene]butanal?
2-[chloro(thiophen-2-yl)methylidene]butanal has a molecular weight of 200.69 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(thiophen-2-yl)methylidene]butanal is sourced from PubChem (CID 53423304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).