2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene

C18H28S2 — CID 132519727

IUPAC2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene
SMILESC1CCCC2=C(CCC1)SC1=C(CCCCCCC1)S2
InChIInChI=1S/C18H28S2/c1-3-7-11-15-16(12-8-4-1)20-18-14-10-6-2-5-9-13-17(18)19-15/h1-14H2
InChIKeyLRHMLHUYPQQDIP-UHFFFAOYSA-N
MW308.56 g/mol
LogP7.38
Rot. Bonds

About 2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene

2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene (PubChem CID 132519727) has the molecular formula C18H28S2 and a molecular weight of 308.56 g/mol. Its IUPAC name is 2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene.

Molecular Properties

Compound Name2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene
PubChem CID132519727
Molecular FormulaC18H28S2
Molecular Weight308.56 g/mol
Exact Mass308.16
IUPAC Name2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene
SMILESC1CCCC2=C(CCC1)SC1=C(CCCCCCC1)S2
InChIInChI=1S/C18H28S2/c1-3-7-11-15-16(12-8-4-1)20-18-14-10-6-2-5-9-13-17(18)19-15/h1-14H2
InChIKeyLRHMLHUYPQQDIP-UHFFFAOYSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.56
LogP ≤ 57.38
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
2,13-Dithiatricyclo[12.8.0.03,12]docosa-1(14),3(12)-diene
CID 134847831
2,10-Dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene
CID 5323613
2,3-Dihexyl-5,6-dihydro-1,4-dithiin
CID 13203359
5-Heptyl-6-methyl-2,3-dihydro-1,4-dithiine
CID 143716604
2,3,5,6,7,8,9,10-Octahydrocycloocta[b][1,4]dithiine
CID 13904316

Frequently Asked Questions

What is the IUPAC name of 2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene?
The IUPAC name of 2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene (CID 132519727) is 2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene.
What is the SMILES notation for 2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene?
The canonical SMILES for 2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene is C1CCCC2=C(CCC1)SC1=C(CCCCCCC1)S2.
What is the InChIKey of 2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene?
The InChIKey is LRHMLHUYPQQDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28S2/c1-3-7-11-15-16(12-8-4-1)20-18-14-10-6-2-5-9-13-17(18)19-15/h1-14H2.
What are the key properties of 2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene?
2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene has a molecular weight of 308.56 g/mol, XLogP of 7.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-dithiatricyclo[11.7.0.03,11]icosa-1(13),3(11)-diene is sourced from PubChem (CID 132519727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).