5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane

C28H42S2 — CID 155086938

IUPAC5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane
SMILESC1CCC2C(C1)SC1C3CC4CC5CC6C7CCCCC7SC6C5CC4CC3CC21
InChIInChI=1S/C28H42S2/c1-3-7-25-19(5-1)23-13-17-9-15-12-22-18(10-16(15)11-21(17)27(23)29-25)14-24-20-6-2-4-8-26(20)30-28(22)24/h15-28H,1-14H2
InChIKeyHNDYGNDGDAMXRB-UHFFFAOYSA-N
MW442.78 g/mol
LogP7.66
Rot. Bonds

About 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane

5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane (PubChem CID 155086938) has the molecular formula C28H42S2 and a molecular weight of 442.78 g/mol. Its IUPAC name is 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane.

Molecular Properties

Compound Name5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane
PubChem CID155086938
Molecular FormulaC28H42S2
Molecular Weight442.78 g/mol
Exact Mass442.27
IUPAC Name5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane
SMILESC1CCC2C(C1)SC1C3CC4CC5CC6C7CCCCC7SC6C5CC4CC3CC21
InChIInChI=1S/C28H42S2/c1-3-7-25-19(5-1)23-13-17-9-15-12-22-18(10-16(15)11-21(17)27(23)29-25)14-24-20-6-2-4-8-26(20)30-28(22)24/h15-28H,1-14H2
InChIKeyHNDYGNDGDAMXRB-UHFFFAOYSA-N
XLogP7.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.78
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 166041120
7-thiatricyclo[6.3.0.02,6]undecane
CID 58594501
(2S,7R)-tricyclo[6.1.1.02,7]decane
CID 15939125
3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 155326895
N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine
CID 165100836
2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 21972
2-methyl-1,2,3,3a,4,4a,4b,5,6,7,8,8a,9,9a,10,10a-hexadecahydrocyclopenta[b]fluorene
CID 123788030
(1R,3S,7S,9R)-2-thiatricyclo[7.3.0.03,7]dodecane
CID 101020983
2-[3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-5-(4-methylidenecyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzothiophene
CID 167205235
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine
CID 165086723
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 165008105
1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine
CID 129125616

Frequently Asked Questions

What is the IUPAC name of 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane?
The IUPAC name of 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane (CID 155086938) is 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane.
What is the SMILES notation for 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane?
The canonical SMILES for 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane is C1CCC2C(C1)SC1C3CC4CC5CC6C7CCCCC7SC6C5CC4CC3CC21.
What is the InChIKey of 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane?
The InChIKey is HNDYGNDGDAMXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42S2/c1-3-7-25-19(5-1)23-13-17-9-15-12-22-18(10-16(15)11-21(17)27(23)29-25)14-24-20-6-2-4-8-26(20)30-28(22)24/h15-28H,1-14H2.
What are the key properties of 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane?
5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane has a molecular weight of 442.78 g/mol, XLogP of 7.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triacontane is sourced from PubChem (CID 155086938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).