4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene

C20H24S4 — CID 130351831

IUPAC4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
SMILESCCCCCCc1cc2c(s1)sc1c3cc(CCCC)sc3sc21
InChIInChI=1S/C20H24S4/c1-3-5-7-8-10-14-12-16-18-17(24-20(16)22-14)15-11-13(9-6-4-2)21-19(15)23-18/h11-12H,3-10H2,1-2H3
InChIKeyGMDMIURTFXSXPU-UHFFFAOYSA-N
MW392.68 g/mol
LogP8.86
Rot. Bonds8

About 4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene

4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene (PubChem CID 130351831) has the molecular formula C20H24S4 and a molecular weight of 392.68 g/mol. Its IUPAC name is 4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene.

Molecular Properties

Compound Name4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
PubChem CID130351831
Molecular FormulaC20H24S4
Molecular Weight392.68 g/mol
Exact Mass392.08
IUPAC Name4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
SMILESCCCCCCc1cc2c(s1)sc1c3cc(CCCC)sc3sc21
InChIInChI=1S/C20H24S4/c1-3-5-7-8-10-14-12-16-18-17(24-20(16)22-14)15-11-13(9-6-4-2)21-19(15)23-18/h11-12H,3-10H2,1-2H3
InChIKeyGMDMIURTFXSXPU-UHFFFAOYSA-N
XLogP8.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.68
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene with MolForge

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Related Compounds

4-decyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351854
7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene
CID 102488907
6,15-dipentyl-3,5,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),6,10,13(17),15-heptaene
CID 130310847
4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
CID 67499277
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene
CID 86038081
4-(4-butylthiophen-2-yl)-11-(4-octylthiophen-2-yl)-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351900
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
6,17-dioctyl-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 70836998
4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde
CID 133083193
16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene
CID 139204413
9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene
CID 177492412

Frequently Asked Questions

What is the IUPAC name of 4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene?
The IUPAC name of 4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene (CID 130351831) is 4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene.
What is the SMILES notation for 4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene?
The canonical SMILES for 4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene is CCCCCCc1cc2c(s1)sc1c3cc(CCCC)sc3sc21.
What is the InChIKey of 4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene?
The InChIKey is GMDMIURTFXSXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24S4/c1-3-5-7-8-10-14-12-16-18-17(24-20(16)22-14)15-11-13(9-6-4-2)21-19(15)23-18/h11-12H,3-10H2,1-2H3.
What are the key properties of 4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene?
4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene has a molecular weight of 392.68 g/mol, XLogP of 8.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene is sourced from PubChem (CID 130351831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).