1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone

C9H11ClO2S — CID 103407790

IUPAC1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone
SMILESCCOCC(=O)c1scc(C)c1Cl
InChIInChI=1S/C9H11ClO2S/c1-3-12-4-7(11)9-8(10)6(2)5-13-9/h5H,3-4H2,1-2H3
InChIKeyBRCOXRFSCLPKKV-UHFFFAOYSA-N
MW218.70 g/mol
LogP2.93
Rot. Bonds4

About 1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone

1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone (PubChem CID 103407790) has the molecular formula C9H11ClO2S and a molecular weight of 218.70 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone
PubChem CID103407790
Molecular FormulaC9H11ClO2S
Molecular Weight218.70 g/mol
Exact Mass218.02
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone
SMILESCCOCC(=O)c1scc(C)c1Cl
InChIInChI=1S/C9H11ClO2S/c1-3-12-4-7(11)9-8(10)6(2)5-13-9/h5H,3-4H2,1-2H3
InChIKeyBRCOXRFSCLPKKV-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.70
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone
CID 103407197
1-(3-chloro-4-methylthiophen-2-yl)-2-(4-ethylphenyl)ethanone
CID 103407449
2-(2-bromo-5-methoxyphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone
CID 103407677
1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one
CID 103407697
2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone
CID 103407561
(3-chloro-4-methylthiophen-2-yl)-(2-ethoxyphenyl)methanone
CID 103407639
1-(3-chloro-4-methylthiophen-2-yl)-2-methylpropan-1-one
CID 103407395
1-(3-chloro-4-methylthiophen-2-yl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 103407837
N-butan-2-yl-3-chloro-4-methylthiophene-2-carboxamide
CID 103402961
1-(3-chloro-4-methylthiophen-2-yl)-2-(5-ethyl-2-pyridinyl)ethanone
CID 103407809
methyl 2-[(3-chloro-4-methylthiophene-2-carbonyl)-ethylamino]acetate
CID 103403990
1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone
CID 103402199

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone (CID 103407790) is 1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone is CCOCC(=O)c1scc(C)c1Cl.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone?
The InChIKey is BRCOXRFSCLPKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S/c1-3-12-4-7(11)9-8(10)6(2)5-13-9/h5H,3-4H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone?
1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone has a molecular weight of 218.70 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethanone is sourced from PubChem (CID 103407790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).