4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

C13H8OS3 — CID 58400818

IUPAC4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
SMILESCOc1cc2c3sccc3c3sccc3c2s1
InChIInChI=1S/C13H8OS3/c1-14-10-6-9-12-7(2-4-16-12)11-8(3-5-15-11)13(9)17-10/h2-6H,1H3
InChIKeyNRSCQAUXHXZKAM-UHFFFAOYSA-N
MW276.41 g/mol
LogP5.34
Rot. Bonds1

About 4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (PubChem CID 58400818) has the molecular formula C13H8OS3 and a molecular weight of 276.41 g/mol. Its IUPAC name is 4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.

Molecular Properties

Compound Name4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
PubChem CID58400818
Molecular FormulaC13H8OS3
Molecular Weight276.41 g/mol
Exact Mass275.97
IUPAC Name4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
SMILESCOc1cc2c3sccc3c3sccc3c2s1
InChIInChI=1S/C13H8OS3/c1-14-10-6-9-12-7(2-4-16-12)11-8(3-5-15-11)13(9)17-10/h2-6H,1H3
InChIKeyNRSCQAUXHXZKAM-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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6-fluoro-7-methoxy-1-benzothiophen-4-ol
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7-(bromomethyl)-4-iodo-2-methoxy-1-benzothiophene
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4-iodo-6-methoxy-1-benzothiophene-7-thiol
CID 131053809
4-iodo-7-methoxy-1-benzothiophen-5-amine
CID 130788772
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CID 130914431

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The IUPAC name of 4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (CID 58400818) is 4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.
What is the SMILES notation for 4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The canonical SMILES for 4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is COc1cc2c3sccc3c3sccc3c2s1.
What is the InChIKey of 4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The InChIKey is NRSCQAUXHXZKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS3/c1-14-10-6-9-12-7(2-4-16-12)11-8(3-5-15-11)13(9)17-10/h2-6H,1H3.
What are the key properties of 4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene has a molecular weight of 276.41 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is sourced from PubChem (CID 58400818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).