2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone

C13H15Cl2NOS — CID 17309826

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSCc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C13H15Cl2NOS/c14-11-4-3-10(7-12(11)15)8-18-9-13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8-9H2
InChIKeySCMHBHMURWMZDL-UHFFFAOYSA-N
MW304.24 g/mol
LogP3.85
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone

2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 17309826) has the molecular formula C13H15Cl2NOS and a molecular weight of 304.24 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID17309826
Molecular FormulaC13H15Cl2NOS
Molecular Weight304.24 g/mol
Exact Mass303.03
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSCc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C13H15Cl2NOS/c14-11-4-3-10(7-12(11)15)8-18-9-13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8-9H2
InChIKeySCMHBHMURWMZDL-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
3-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylpropan-1-one;methanamine
CID 145472486
2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 113245348
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804343
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 838643
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 99951347
3-[(3,4-dichlorophenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78860526
N-cyclopentyl-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309803
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone (CID 17309826) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSCc1ccc(Cl)c(Cl)c1)N1CCCC1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is SCMHBHMURWMZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NOS/c14-11-4-3-10(7-12(11)15)8-18-9-13(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8-9H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 304.24 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 17309826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).