2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone

C14H16Cl2OS — CID 63407663

IUPAC2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(CSCC1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2OS/c15-12-6-5-11(7-13(12)16)14(17)9-18-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2
InChIKeyWTKAKZMSTOPPQI-UHFFFAOYSA-N
MW303.25 g/mol
LogP5.10
Rot. Bonds5

About 2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone

2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone (PubChem CID 63407663) has the molecular formula C14H16Cl2OS and a molecular weight of 303.25 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
PubChem CID63407663
Molecular FormulaC14H16Cl2OS
Molecular Weight303.25 g/mol
Exact Mass302.03
IUPAC Name2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(CSCC1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2OS/c15-12-6-5-11(7-13(12)16)14(17)9-18-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2
InChIKeyWTKAKZMSTOPPQI-UHFFFAOYSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.25
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclopentylmethoxy)-1-(3,4-dichlorophenyl)ethanone
CID 66322656
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 9473318
4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid
CID 63118862
1-(3,4-dichlorophenyl)-2-[3-(methylamino)cycloheptyl]ethanone
CID 143503238
2-cyclohexyloxy-1-(3,4-dichlorophenyl)ethanone
CID 43799312
3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid
CID 63514209
cyclohexyl-(3,4-dichlorophenyl)methanone
CID 11601310
cycloheptyl-(3,4-dichlorophenyl)methanone
CID 63490974
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
2-[cyclohexyl(ethyl)amino]-1-(3,4-dichlorophenyl)ethanone
CID 43219722
2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone
CID 63119820
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone (CID 63407663) is 2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone is O=C(CSCC1CCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is WTKAKZMSTOPPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2OS/c15-12-6-5-11(7-13(12)16)14(17)9-18-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2.
What are the key properties of 2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone?
2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 303.25 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 63407663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).