12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C20H12S — CID 13128310

IUPAC12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc2cc3c(cc2c1)sc1ccc2ccccc2c13
InChIInChI=1S/C20H12S/c1-2-7-15-12-19-17(11-14(15)6-1)20-16-8-4-3-5-13(16)9-10-18(20)21-19/h1-12H
InChIKeyAPHNSWWYRCWTBK-UHFFFAOYSA-N
MW284.38 g/mol
LogP6.36
Rot. Bonds

About 12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 13128310) has the molecular formula C20H12S and a molecular weight of 284.38 g/mol. Its IUPAC name is 12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID13128310
Molecular FormulaC20H12S
Molecular Weight284.38 g/mol
Exact Mass284.07
IUPAC Name12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc2cc3c(cc2c1)sc1ccc2ccccc2c13
InChIInChI=1S/C20H12S/c1-2-7-15-12-19-17(11-14(15)6-1)20-16-8-4-3-5-13(16)9-10-18(20)21-19/h1-12H
InChIKeyAPHNSWWYRCWTBK-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

Analyze 12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene 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 12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 13128310) is 12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc2cc3c(cc2c1)sc1ccc2ccccc2c13.
What is the InChIKey of 12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is APHNSWWYRCWTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12S/c1-2-7-15-12-19-17(11-14(15)6-1)20-16-8-4-3-5-13(16)9-10-18(20)21-19/h1-12H.
What are the key properties of 12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-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[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 13128310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).