4-[(2,4-dichlorophenyl)methyl]thiolan-3-one

C11H10Cl2OS — CID 83196907

IUPAC4-[(2,4-dichlorophenyl)methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H10Cl2OS/c12-9-2-1-7(10(13)4-9)3-8-5-15-6-11(8)14/h1-2,4,8H,3,5-6H2
InChIKeyHDMXYSDRJCXAGV-UHFFFAOYSA-N
MW261.17 g/mol
LogP3.47
Rot. Bonds2

About 4-[(2,4-dichlorophenyl)methyl]thiolan-3-one

4-[(2,4-dichlorophenyl)methyl]thiolan-3-one (PubChem CID 83196907) has the molecular formula C11H10Cl2OS and a molecular weight of 261.17 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methyl]thiolan-3-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methyl]thiolan-3-one
PubChem CID83196907
Molecular FormulaC11H10Cl2OS
Molecular Weight261.17 g/mol
Exact Mass259.98
IUPAC Name4-[(2,4-dichlorophenyl)methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H10Cl2OS/c12-9-2-1-7(10(13)4-9)3-8-5-15-6-11(8)14/h1-2,4,8H,3,5-6H2
InChIKeyHDMXYSDRJCXAGV-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one
CID 83196900
2-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexan-1-one
CID 63399256
N-[(2,4-dichlorophenyl)methyl]thietan-3-amine
CID 130679532
6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 53276026
3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one
CID 59299359
4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one
CID 130559562
2-(2,4-dichlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105088261
4-(2,4-dichlorobenzoyl)thiane-3,5-dione
CID 14072889
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-one
CID 69068812
2-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-one
CID 65316741
2-(2,4-dichlorophenyl)-1-thiomorpholin-3-ylethanone
CID 116609447
2,4-dichloro-1-[(2-chloro-5-methylcyclohexyl)methyl]benzene
CID 63461138

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methyl]thiolan-3-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)methyl]thiolan-3-one (CID 83196907) is 4-[(2,4-dichlorophenyl)methyl]thiolan-3-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methyl]thiolan-3-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methyl]thiolan-3-one is O=C1CSCC1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methyl]thiolan-3-one?
The InChIKey is HDMXYSDRJCXAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2OS/c12-9-2-1-7(10(13)4-9)3-8-5-15-6-11(8)14/h1-2,4,8H,3,5-6H2.
What are the key properties of 4-[(2,4-dichlorophenyl)methyl]thiolan-3-one?
4-[(2,4-dichlorophenyl)methyl]thiolan-3-one has a molecular weight of 261.17 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methyl]thiolan-3-one is sourced from PubChem (CID 83196907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).