5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one

C16H13ClN2OS2 — CID 139220520

IUPAC5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one
SMILESO=c1c2c(ncn1CCCl)-c1sc3ccccc3c1SCC2
InChIInChI=1S/C16H13ClN2OS2/c17-6-7-19-9-18-13-11(16(19)20)5-8-21-14-10-3-1-2-4-12(10)22-15(13)14/h1-4,9H,5-8H2
InChIKeyCKLXGPBGNWJHPM-UHFFFAOYSA-N
MW348.88 g/mol
LogP4.01
Rot. Bonds2

About 5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one

5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one (PubChem CID 139220520) has the molecular formula C16H13ClN2OS2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one
PubChem CID139220520
Molecular FormulaC16H13ClN2OS2
Molecular Weight348.88 g/mol
Exact Mass348.02
IUPAC Name5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one
SMILESO=c1c2c(ncn1CCCl)-c1sc3ccccc3c1SCC2
InChIInChI=1S/C16H13ClN2OS2/c17-6-7-19-9-18-13-11(16(19)20)5-8-21-14-10-3-1-2-4-12(10)22-15(13)14/h1-4,9H,5-8H2
InChIKeyCKLXGPBGNWJHPM-UHFFFAOYSA-N
XLogP4.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one?
The IUPAC name of 5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one (CID 139220520) is 5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one.
What is the SMILES notation for 5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one?
The canonical SMILES for 5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one is O=c1c2c(ncn1CCCl)-c1sc3ccccc3c1SCC2.
What is the InChIKey of 5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one?
The InChIKey is CKLXGPBGNWJHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS2/c17-6-7-19-9-18-13-11(16(19)20)5-8-21-14-10-3-1-2-4-12(10)22-15(13)14/h1-4,9H,5-8H2.
What are the key properties of 5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one?
5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one has a molecular weight of 348.88 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one is sourced from PubChem (CID 139220520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).