2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene

C20H32S2 — CID 134847831

IUPAC2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene
SMILESC1CCCCC2=C(CCC1)SC1=C(CCCCCCCC1)S2
InChIInChI=1S/C20H32S2/c1-2-6-10-14-18-17(13-9-5-1)21-19-15-11-7-3-4-8-12-16-20(19)22-18/h1-16H2
InChIKeyXNSXAQSWWIYVDD-UHFFFAOYSA-N
MW336.61 g/mol
LogP8.16
Rot. Bonds

About 2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene

2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene (PubChem CID 134847831) has the molecular formula C20H32S2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene.

Molecular Properties

Compound Name2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene
PubChem CID134847831
Molecular FormulaC20H32S2
Molecular Weight336.61 g/mol
Exact Mass336.19
IUPAC Name2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene
SMILESC1CCCCC2=C(CCC1)SC1=C(CCCCCCCC1)S2
InChIInChI=1S/C20H32S2/c1-2-6-10-14-18-17(13-9-5-1)21-19-15-11-7-3-4-8-12-16-20(19)22-18/h1-16H2
InChIKeyXNSXAQSWWIYVDD-UHFFFAOYSA-N
XLogP8.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,11-Dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene
CID 12565902
5-Octyl-6-tridecyl-2,3-dihydro-1,4-dithiine
CID 10927774
2,12-Dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene
CID 132519727
2,3-Dihexyl-5,6-dihydro-5-methyl-1,4-dithiin
CID 13203360
2-Decyl-5,6-diethyl-2,3-dihydro-1,4-dithiin
CID 13203364
2-Ethyl-5,6-dihexyl-2,3-dihydro-1,4-dithiine
CID 20549608
2,3,5-Tributyl-6-propyl-1,4-dithiine
CID 163545088

Frequently Asked Questions

What is the IUPAC name of 2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene?
The IUPAC name of 2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene (CID 134847831) is 2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene.
What is the SMILES notation for 2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene?
The canonical SMILES for 2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene is C1CCCCC2=C(CCC1)SC1=C(CCCCCCCC1)S2.
What is the InChIKey of 2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene?
The InChIKey is XNSXAQSWWIYVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32S2/c1-2-6-10-14-18-17(13-9-5-1)21-19-15-11-7-3-4-8-12-16-20(19)22-18/h1-16H2.
What are the key properties of 2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene?
2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene has a molecular weight of 336.61 g/mol, XLogP of 8.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene is sourced from PubChem (CID 134847831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).