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

C9H11ClOS — CID 130698828

IUPAC1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccsc1Cl
InChIInChI=1S/C9H11ClOS/c1-3-6(2)8(11)7-4-5-12-9(7)10/h4-6H,3H2,1-2H3
InChIKeyYMSAUADAVKEQDU-UHFFFAOYSA-N
MW202.71 g/mol
LogP3.63
Rot. Bonds3

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

1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one (PubChem CID 130698828) has the molecular formula C9H11ClOS and a molecular weight of 202.71 g/mol. Its IUPAC name is 1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one
PubChem CID130698828
Molecular FormulaC9H11ClOS
Molecular Weight202.71 g/mol
Exact Mass202.02
IUPAC Name1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccsc1Cl
InChIInChI=1S/C9H11ClOS/c1-3-6(2)8(11)7-4-5-12-9(7)10/h4-6H,3H2,1-2H3
InChIKeyYMSAUADAVKEQDU-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.71
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one (CID 130698828) is 1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one is CCC(C)C(=O)c1ccsc1Cl.
What is the InChIKey of 1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one?
The InChIKey is YMSAUADAVKEQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClOS/c1-3-6(2)8(11)7-4-5-12-9(7)10/h4-6H,3H2,1-2H3.
What are the key properties of 1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one?
1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one has a molecular weight of 202.71 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorothiophen-3-yl)-2-methylbutan-1-one is sourced from PubChem (CID 130698828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).