6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene

C17H12S4 — CID 123936237

IUPAC6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
SMILESC=CC1=C(SC)c2sc3c4c(sc3c2C1)-c1sccc1C4
InChIInChI=1S/C17H12S4/c1-3-8-6-10-14(12(8)18-2)20-17-11-7-9-4-5-19-13(9)15(11)21-16(10)17/h3-5H,1,6-7H2,2H3
InChIKeyFSONADPOXIBIKR-UHFFFAOYSA-N
MW344.55 g/mol
LogP6.41
Rot. Bonds2

About 6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene

6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene (PubChem CID 123936237) has the molecular formula C17H12S4 and a molecular weight of 344.55 g/mol. Its IUPAC name is 6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene.

Molecular Properties

Compound Name6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
PubChem CID123936237
Molecular FormulaC17H12S4
Molecular Weight344.55 g/mol
Exact Mass343.98
IUPAC Name6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
SMILESC=CC1=C(SC)c2sc3c4c(sc3c2C1)-c1sccc1C4
InChIInChI=1S/C17H12S4/c1-3-8-6-10-14(12(8)18-2)20-17-11-7-9-4-5-19-13(9)15(11)21-16(10)17/h3-5H,1,6-7H2,2H3
InChIKeyFSONADPOXIBIKR-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.55
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
The IUPAC name of 6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene (CID 123936237) is 6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene.
What is the SMILES notation for 6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
The canonical SMILES for 6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene is C=CC1=C(SC)c2sc3c4c(sc3c2C1)-c1sccc1C4.
What is the InChIKey of 6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
The InChIKey is FSONADPOXIBIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12S4/c1-3-8-6-10-14(12(8)18-2)20-17-11-7-9-4-5-19-13(9)15(11)21-16(10)17/h3-5H,1,6-7H2,2H3.
What are the key properties of 6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene has a molecular weight of 344.55 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-5-methylsulfanyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene is sourced from PubChem (CID 123936237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).