[4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C20H22ClNOS — CID 55989288

IUPAC[4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC(SCc1ccc(C(=O)N2CCCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNOS/c1-15(17-8-10-19(21)11-9-17)24-14-16-4-6-18(7-5-16)20(23)22-12-2-3-13-22/h4-11,15H,2-3,12-14H2,1H3
InChIKeyYBOLQVOOUQONSO-UHFFFAOYSA-N
MW359.92 g/mol
LogP5.57
Rot. Bonds5

About [4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 55989288) has the molecular formula C20H22ClNOS and a molecular weight of 359.92 g/mol. Its IUPAC name is [4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID55989288
Molecular FormulaC20H22ClNOS
Molecular Weight359.92 g/mol
Exact Mass359.11
IUPAC Name[4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC(SCc1ccc(C(=O)N2CCCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNOS/c1-15(17-8-10-19(21)11-9-17)24-14-16-4-6-18(7-5-16)20(23)22-12-2-3-13-22/h4-11,15H,2-3,12-14H2,1H3
InChIKeyYBOLQVOOUQONSO-UHFFFAOYSA-N
XLogP5.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.92
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
(2R)-N-prop-2-enyl-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]propanamide
CID 95155989
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
2-(4-chlorophenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 17173032
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 39566324
[4-(4-chlorophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2169854
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491620
4-chloro-N-methyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 53278707
S-[(4-chlorophenyl)methyl] azepane-1-carbothioate
CID 21482006
azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 60646026
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544785
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119747828

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 55989288) is [4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is CC(SCc1ccc(C(=O)N2CCCC2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is YBOLQVOOUQONSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNOS/c1-15(17-8-10-19(21)11-9-17)24-14-16-4-6-18(7-5-16)20(23)22-12-2-3-13-22/h4-11,15H,2-3,12-14H2,1H3.
What are the key properties of [4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 359.92 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-chlorophenyl)ethylsulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 55989288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).