1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine

C17H17ClN2O2S — CID 1491020

IUPAC1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine
SMILESO=[N+]([O-])c1cc(CN2CCCC2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O2S/c18-14-4-6-15(7-5-14)23-17-8-3-13(11-16(17)20(21)22)12-19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2
InChIKeyRTVDPQBHFPOHDW-UHFFFAOYSA-N
MW348.86 g/mol
LogP5.00
Rot. Bonds5

About 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine

1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine (PubChem CID 1491020) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine
PubChem CID1491020
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine
SMILESO=[N+]([O-])c1cc(CN2CCCC2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O2S/c18-14-4-6-15(7-5-14)23-17-8-3-13(11-16(17)20(21)22)12-19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2
InChIKeyRTVDPQBHFPOHDW-UHFFFAOYSA-N
XLogP5.00
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-Chloro-5-fluoro-2-nitro-phenylsulfanyl)-benzyl]-dimethyl-amine
CID 11121384
1-{4-[(4-Chlorophenyl)sulfanyl]-3-nitrobenzyl}-4-methylpiperazine
CID 1491023
1-{4-[(4-Methylphenyl)sulfanyl]-3-nitrobenzyl}piperidine
CID 1491025
1-{4-[(4-Methylphenyl)sulfanyl]-3-nitrobenzyl}pyrrolidine
CID 1491027
2-Chloro-10-[(3-nitrophenyl)methyl]phenothiazine
CID 168284960
Benzene, 1-[(4-chlorophenyl)thio]-2-nitro-4-(trifluoromethyl)-
CID 721947
2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine
CID 22168969
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethyl-2-phenylethanamine
CID 69584692
Ams_cnc_ID-7385475
CID 168434069
5-[[4-(4-Chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3625164
1-{4-[(4-Chlorophenyl)sulfanyl]-3-nitrobenzyl}-4-(2-fluorophenyl)piperazine
CID 3754738
5-[[4-(4-Chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4190820

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine?
The IUPAC name of 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine (CID 1491020) is 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine is O=[N+]([O-])c1cc(CN2CCCC2)ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine?
The InChIKey is RTVDPQBHFPOHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c18-14-4-6-15(7-5-14)23-17-8-3-13(11-16(17)20(21)22)12-19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2.
What are the key properties of 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine?
1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine has a molecular weight of 348.86 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]pyrrolidine is sourced from PubChem (CID 1491020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).