6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene

C23H14S3 — CID 58411617

IUPAC6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
SMILESCSc1cc2cc3c(ccc4c5cc6ccsc6cc5ccc34)cc2s1
InChIInChI=1S/C23H14S3/c1-24-23-12-16-9-20-14(11-22(16)26-23)3-5-17-18(20)4-2-13-10-21-15(6-7-25-21)8-19(13)17/h2-12H,1H3
InChIKeyPNADENXNUIRLRP-UHFFFAOYSA-N
MW386.57 g/mol
LogP8.30
Rot. Bonds1

About 6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene

6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene (PubChem CID 58411617) has the molecular formula C23H14S3 and a molecular weight of 386.57 g/mol. Its IUPAC name is 6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene.

Molecular Properties

Compound Name6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
PubChem CID58411617
Molecular FormulaC23H14S3
Molecular Weight386.57 g/mol
Exact Mass386.03
IUPAC Name6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
SMILESCSc1cc2cc3c(ccc4c5cc6ccsc6cc5ccc34)cc2s1
InChIInChI=1S/C23H14S3/c1-24-23-12-16-9-20-14(11-22(16)26-23)3-5-17-18(20)4-2-13-10-21-15(6-7-25-21)8-19(13)17/h2-12H,1H3
InChIKeyPNADENXNUIRLRP-UHFFFAOYSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
The IUPAC name of 6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene (CID 58411617) is 6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene.
What is the SMILES notation for 6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
The canonical SMILES for 6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene is CSc1cc2cc3c(ccc4c5cc6ccsc6cc5ccc34)cc2s1.
What is the InChIKey of 6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
The InChIKey is PNADENXNUIRLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14S3/c1-24-23-12-16-9-20-14(11-22(16)26-23)3-5-17-18(20)4-2-13-10-21-15(6-7-25-21)8-19(13)17/h2-12H,1H3.
What are the key properties of 6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene has a molecular weight of 386.57 g/mol, XLogP of 8.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene is sourced from PubChem (CID 58411617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).