10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C20H12S — CID 6428586

IUPAC10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1cc3c(cc12)sc1ccccc13
InChIInChI=1S/C20H12S/c1-2-6-15-13(5-1)9-10-14-11-18-16-7-3-4-8-19(16)21-20(18)12-17(14)15/h1-12H
InChIKeyGDBRLJQTLSLZLH-UHFFFAOYSA-N
MW284.38 g/mol
LogP6.36
Rot. Bonds

About 10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 6428586) has the molecular formula C20H12S and a molecular weight of 284.38 g/mol. Its IUPAC name is 10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID6428586
Molecular FormulaC20H12S
Molecular Weight284.38 g/mol
Exact Mass284.07
IUPAC Name10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1cc3c(cc12)sc1ccccc13
InChIInChI=1S/C20H12S/c1-2-6-15-13(5-1)9-10-14-11-18-16-7-3-4-8-19(16)21-20(18)12-17(14)15/h1-12H
InChIKeyGDBRLJQTLSLZLH-UHFFFAOYSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.38
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 6428586) is 10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc2c(c1)ccc1cc3c(cc12)sc1ccccc13.
What is the InChIKey of 10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is GDBRLJQTLSLZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12S/c1-2-6-15-13(5-1)9-10-14-11-18-16-7-3-4-8-19(16)21-20(18)12-17(14)15/h1-12H.
What are the key properties of 10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 284.38 g/mol, XLogP of 6.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 6428586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).