6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene

C22H18S3 — CID 145017975

IUPAC6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
SMILESC=CCCCc1ccc2c(c1)sc1c2sc2c3ccc(C)cc3sc21
InChIInChI=1S/C22H18S3/c1-3-4-5-6-14-8-10-16-18(12-14)24-22-20(16)25-19-15-9-7-13(2)11-17(15)23-21(19)22/h3,7-12H,1,4-6H2,2H3
InChIKeyWNJSLYXVRVZBPJ-UHFFFAOYSA-N
MW378.59 g/mol
LogP8.30
Rot. Bonds4

About 6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene

6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene (PubChem CID 145017975) has the molecular formula C22H18S3 and a molecular weight of 378.59 g/mol. Its IUPAC name is 6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene.

Molecular Properties

Compound Name6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
PubChem CID145017975
Molecular FormulaC22H18S3
Molecular Weight378.59 g/mol
Exact Mass378.06
IUPAC Name6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
SMILESC=CCCCc1ccc2c(c1)sc1c2sc2c3ccc(C)cc3sc21
InChIInChI=1S/C22H18S3/c1-3-4-5-6-14-8-10-16-18(12-14)24-22-20(16)25-19-15-9-7-13(2)11-17(15)23-21(19)22/h3,7-12H,1,4-6H2,2H3
InChIKeyWNJSLYXVRVZBPJ-UHFFFAOYSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.59
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?
The IUPAC name of 6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene (CID 145017975) is 6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene.
What is the SMILES notation for 6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?
The canonical SMILES for 6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene is C=CCCCc1ccc2c(c1)sc1c2sc2c3ccc(C)cc3sc21.
What is the InChIKey of 6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?
The InChIKey is WNJSLYXVRVZBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18S3/c1-3-4-5-6-14-8-10-16-18(12-14)24-22-20(16)25-19-15-9-7-13(2)11-17(15)23-21(19)22/h3,7-12H,1,4-6H2,2H3.
What are the key properties of 6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?
6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene has a molecular weight of 378.59 g/mol, XLogP of 8.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene is sourced from PubChem (CID 145017975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).