4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C16H20S3 — CID 132606259

IUPAC4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCc1cc2sc3cc(CCCC)sc3c2s1
InChIInChI=1S/C16H20S3/c1-3-5-7-11-9-13-15(17-11)16-14(19-13)10-12(18-16)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyUUUVANBBDDJFNL-UHFFFAOYSA-N
MW308.54 g/mol
LogP6.86
Rot. Bonds6

About 4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 132606259) has the molecular formula C16H20S3 and a molecular weight of 308.54 g/mol. Its IUPAC name is 4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID132606259
Molecular FormulaC16H20S3
Molecular Weight308.54 g/mol
Exact Mass308.07
IUPAC Name4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCc1cc2sc3cc(CCCC)sc3c2s1
InChIInChI=1S/C16H20S3/c1-3-5-7-11-9-13-15(17-11)16-14(19-13)10-12(18-16)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyUUUVANBBDDJFNL-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
6,15-bis[2-(4-butylphenyl)ethyl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 168727289
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
3-bromo-5-octylthieno[3,2-b]thiophene
CID 135070013
(1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene
CID 11731349
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
4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86020599
2-butyl-1-benzothiophene
CID 70061043
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
12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
CID 88758026
5-ethynyl-2-pentylthieno[3,2-b]thiophene
CID 141472920
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

Frequently Asked Questions

What is the IUPAC name of 4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 132606259) is 4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCc1cc2sc3cc(CCCC)sc3c2s1.
What is the InChIKey of 4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is UUUVANBBDDJFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20S3/c1-3-5-7-11-9-13-15(17-11)16-14(19-13)10-12(18-16)8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 308.54 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 132606259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).