1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine

C23H21Cl2NOS2 — CID 10117730

IUPAC1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine
SMILESClc1cc2c(cc1Cl)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2
InChIInChI=1S/C23H21Cl2NOS2/c24-19-12-18-22(13-20(19)25)29-21-6-2-1-5-16(21)17-11-15(28-23(17)18)14-27-10-9-26-7-3-4-8-26/h1-2,5-6,11-13H,3-4,7-10,14H2
InChIKeyBWMYMTACMILFJA-UHFFFAOYSA-N
MW462.47 g/mol
LogP7.47
Rot. Bonds5

About 1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine

1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine (PubChem CID 10117730) has the molecular formula C23H21Cl2NOS2 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine
PubChem CID10117730
Molecular FormulaC23H21Cl2NOS2
Molecular Weight462.47 g/mol
Exact Mass461.04
IUPAC Name1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine
SMILESClc1cc2c(cc1Cl)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2
InChIInChI=1S/C23H21Cl2NOS2/c24-19-12-18-22(13-20(19)25)29-21-6-2-1-5-16(21)17-11-15(28-23(17)18)14-27-10-9-26-7-3-4-8-26/h1-2,5-6,11-13H,3-4,7-10,14H2
InChIKeyBWMYMTACMILFJA-UHFFFAOYSA-N
XLogP7.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine (CID 10117730) is 1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine is Clc1cc2c(cc1Cl)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2.
What is the InChIKey of 1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine?
The InChIKey is BWMYMTACMILFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NOS2/c24-19-12-18-22(13-20(19)25)29-21-6-2-1-5-16(21)17-11-15(28-23(17)18)14-27-10-9-26-7-3-4-8-26/h1-2,5-6,11-13H,3-4,7-10,14H2.
What are the key properties of 1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine?
1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine has a molecular weight of 462.47 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine is sourced from PubChem (CID 10117730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).