10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene

C16H18N2O2S2 — CID 24799249

IUPAC10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene
SMILESc1cc2nc(c1)-c1cccc(n1)SCCOCCOCCS2
InChIInChI=1S/C16H18N2O2S2/c1-3-13-14-4-2-6-16(18-14)22-12-10-20-8-7-19-9-11-21-15(5-1)17-13/h1-6H,7-12H2
InChIKeyHRBMSRJNYDUCNT-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.37
Rot. Bonds

About 10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene

10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene (PubChem CID 24799249) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene.

Molecular Properties

Compound Name10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene
PubChem CID24799249
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene
SMILESc1cc2nc(c1)-c1cccc(n1)SCCOCCOCCS2
InChIInChI=1S/C16H18N2O2S2/c1-3-13-14-4-2-6-16(18-14)22-12-10-20-8-7-19-9-11-21-15(5-1)17-13/h1-6H,7-12H2
InChIKeyHRBMSRJNYDUCNT-UHFFFAOYSA-N
XLogP3.37
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene with MolForge

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Related Compounds

13,16-Dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene
CID 24801686
2,6-Bis[(6-methyl-2-pyridinyl)sulfanylmethyl]pyridine
CID 90999322
10-Oxa-7,13-dithia-18,19-diazatricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene
CID 101460138
13-Oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene
CID 101460141
13,16,19-Trioxa-10,22-dithia-30,31-diazapentacyclo[21.6.1.12,9.04,8.024,28]hentriaconta-1(30),2(31),3,8,23,28-hexaene
CID 101460142
13,16,19,22-Tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene
CID 101460143
2-[2-[2-(2-Pyridin-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pyridine
CID 338380
2-[2-[2-[2-(Pyridin-2-ylmethylsulfanyl)ethoxy]ethoxy]ethylsulfanylmethyl]pyridine
CID 338381
2,2'-Bis(ethylsulfanyl)-6,6'-bipyridine
CID 14784772
2-Ethylsulfanyl-6-(6-ethylsulfinyl-2-pyridinyl)pyridine
CID 15831651
2-Ethylsulfinyl-6-(6-ethylsulfinyl-2-pyridinyl)pyridine
CID 101460121
8,11,14-Trithia-20,21-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene
CID 102084789

Frequently Asked Questions

What is the IUPAC name of 10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene?
The IUPAC name of 10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene (CID 24799249) is 10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene.
What is the SMILES notation for 10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene?
The canonical SMILES for 10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene is c1cc2nc(c1)-c1cccc(n1)SCCOCCOCCS2.
What is the InChIKey of 10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene?
The InChIKey is HRBMSRJNYDUCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-3-13-14-4-2-6-16(18-14)22-12-10-20-8-7-19-9-11-21-15(5-1)17-13/h1-6H,7-12H2.
What are the key properties of 10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene?
10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene has a molecular weight of 334.47 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene is sourced from PubChem (CID 24799249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).