12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C20H12S — CID 3496382

IUPAC12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc2cc3c(cc2c1)sc1cc2ccccc2cc13
InChIInChI=1S/C20H12S/c1-3-7-15-11-19-17(9-13(15)5-1)18-10-14-6-2-4-8-16(14)12-20(18)21-19/h1-12H
InChIKeyYWKFLXFRCZYQCM-UHFFFAOYSA-N
MW284.38 g/mol
LogP6.36
Rot. Bonds

About 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 3496382) has the molecular formula C20H12S and a molecular weight of 284.38 g/mol. Its IUPAC name is 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID3496382
Molecular FormulaC20H12S
Molecular Weight284.38 g/mol
Exact Mass284.07
IUPAC Name12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc2cc3c(cc2c1)sc1cc2ccccc2cc13
InChIInChI=1S/C20H12S/c1-3-7-15-11-19-17(9-13(15)5-1)18-10-14-6-2-4-8-16(14)12-20(18)21-19/h1-12H
InChIKeyYWKFLXFRCZYQCM-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

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Frequently Asked Questions

What is the IUPAC name of 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 3496382) is 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc2cc3c(cc2c1)sc1cc2ccccc2cc13.
What is the InChIKey of 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is YWKFLXFRCZYQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12S/c1-3-7-15-11-19-17(9-13(15)5-1)18-10-14-6-2-4-8-16(14)12-20(18)21-19/h1-12H.
What are the key properties of 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-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 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 3496382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).