19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

C20H11ClS — CID 90267086

IUPAC19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESClc1ccc2ccc3ccc4c5ccccc5sc4c3c2c1
InChIInChI=1S/C20H11ClS/c21-14-9-7-12-5-6-13-8-10-16-15-3-1-2-4-18(15)22-20(16)19(13)17(12)11-14/h1-11H
InChIKeyJGPBJHMWFAOODS-UHFFFAOYSA-N
MW318.83 g/mol
LogP7.01
Rot. Bonds

About 19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (PubChem CID 90267086) has the molecular formula C20H11ClS and a molecular weight of 318.83 g/mol. Its IUPAC name is 19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
PubChem CID90267086
Molecular FormulaC20H11ClS
Molecular Weight318.83 g/mol
Exact Mass318.03
IUPAC Name19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESClc1ccc2ccc3ccc4c5ccccc5sc4c3c2c1
InChIInChI=1S/C20H11ClS/c21-14-9-7-12-5-6-13-8-10-16-15-3-1-2-4-18(15)22-20(16)19(13)17(12)11-14/h1-11H
InChIKeyJGPBJHMWFAOODS-UHFFFAOYSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.83
LogP ≤ 57.01
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 19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The IUPAC name of 19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (CID 90267086) is 19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.
What is the SMILES notation for 19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The canonical SMILES for 19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is Clc1ccc2ccc3ccc4c5ccccc5sc4c3c2c1.
What is the InChIKey of 19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The InChIKey is JGPBJHMWFAOODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClS/c21-14-9-7-12-5-6-13-8-10-16-15-3-1-2-4-18(15)22-20(16)19(13)17(12)11-14/h1-11H.
What are the key properties of 19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 318.83 g/mol, XLogP of 7.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 90267086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).