4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene

C12H12S3 — CID 20731395

IUPAC4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene
SMILESc1cc2cc3c(cc2s1)CSCCCS3
InChIInChI=1S/C12H12S3/c1-3-13-8-10-7-11-9(2-5-15-11)6-12(10)14-4-1/h2,5-7H,1,3-4,8H2
InChIKeyABUXHYNJGDZTOA-UHFFFAOYSA-N
MW252.43 g/mol
LogP4.63
Rot. Bonds

About 4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene

4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene (PubChem CID 20731395) has the molecular formula C12H12S3 and a molecular weight of 252.43 g/mol. Its IUPAC name is 4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene.

Molecular Properties

Compound Name4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene
PubChem CID20731395
Molecular FormulaC12H12S3
Molecular Weight252.43 g/mol
Exact Mass252.01
IUPAC Name4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene
SMILESc1cc2cc3c(cc2s1)CSCCCS3
InChIInChI=1S/C12H12S3/c1-3-13-8-10-7-11-9(2-5-15-11)6-12(10)14-4-1/h2,5-7H,1,3-4,8H2
InChIKeyABUXHYNJGDZTOA-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-[(5S)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-5-yl]-6,7-dihydro-5H-cyclopenta[f][1]benzothiole
CID 154713358
6-fluoro-1-benzothiophene
CID 19088018
5-bromo-1-benzothiophene
CID 2776578
2-(1-benzothiophen-5-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 69450027
7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene;propane
CID 142370528
thieno[3,2-f][2]benzofuran
CID 121459085
5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410946
7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene
CID 58410823
1-benzothiophene-5,6-dicarbonitrile
CID 14716418
5,6-ditert-butyl-1-benzothiophene
CID 58774764
6,12,21,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,9.017,28.018,26.020,24]triaconta-1(16),2(13),3(11),4,7,9,14,17(28),18(26),19,22,24,29-tridecaene
CID 123469850
5H-cyclohepta[f][1]benzothiole;ethane
CID 145308925

Frequently Asked Questions

What is the IUPAC name of 4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene?
The IUPAC name of 4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene (CID 20731395) is 4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene.
What is the SMILES notation for 4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene?
The canonical SMILES for 4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene is c1cc2cc3c(cc2s1)CSCCCS3.
What is the InChIKey of 4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene?
The InChIKey is ABUXHYNJGDZTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12S3/c1-3-13-8-10-7-11-9(2-5-15-11)6-12(10)14-4-1/h2,5-7H,1,3-4,8H2.
What are the key properties of 4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene?
4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene has a molecular weight of 252.43 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,14-trithiatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene is sourced from PubChem (CID 20731395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).