21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C20H12S — CID 6428609

IUPAC21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESc1ccc2c(c1)sc1c3ccccc3c3ccccc3c21
InChIInChI=1S/C20H12S/c1-3-9-15-13(7-1)14-8-2-4-10-16(14)20-19(15)17-11-5-6-12-18(17)21-20/h1-12H
InChIKeySMDBPNFGVNKTRQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP6.36
Rot. Bonds

About 21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 6428609) has the molecular formula C20H12S and a molecular weight of 284.38 g/mol. Its IUPAC name is 21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
PubChem CID6428609
Molecular FormulaC20H12S
Molecular Weight284.38 g/mol
Exact Mass284.07
IUPAC Name21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESc1ccc2c(c1)sc1c3ccccc3c3ccccc3c21
InChIInChI=1S/C20H12S/c1-3-9-15-13(7-1)14-8-2-4-10-16(14)20-19(15)17-11-5-6-12-18(17)21-20/h1-12H
InChIKeySMDBPNFGVNKTRQ-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 21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 6428609) is 21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is c1ccc2c(c1)sc1c3ccccc3c3ccccc3c21.
What is the InChIKey of 21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is SMDBPNFGVNKTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12S/c1-3-9-15-13(7-1)14-8-2-4-10-16(14)20-19(15)17-11-5-6-12-18(17)21-20/h1-12H.
What are the key properties of 21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-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 21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 6428609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).