7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene

C14H8S3 — CID 101273245

IUPAC7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
SMILESc1cc2c(s1)-c1sc3c(c1C2)Cc1ccsc1-3
InChIInChI=1S/C14H8S3/c1-3-15-11-7(1)5-9-10-6-8-2-4-16-12(8)14(10)17-13(9)11/h1-4H,5-6H2
InChIKeyVRTCQLMIVARUKB-UHFFFAOYSA-N
MW272.42 g/mol
LogP5.01
Rot. Bonds

About 7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene

7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene (PubChem CID 101273245) has the molecular formula C14H8S3 and a molecular weight of 272.42 g/mol. Its IUPAC name is 7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene.

Molecular Properties

Compound Name7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
PubChem CID101273245
Molecular FormulaC14H8S3
Molecular Weight272.42 g/mol
Exact Mass271.98
IUPAC Name7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
SMILESc1cc2c(s1)-c1sc3c(c1C2)Cc1ccsc1-3
InChIInChI=1S/C14H8S3/c1-3-15-11-7(1)5-9-10-6-8-2-4-16-12(8)14(10)17-13(9)11/h1-4H,5-6H2
InChIKeyVRTCQLMIVARUKB-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.42
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
The IUPAC name of 7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene (CID 101273245) is 7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene.
What is the SMILES notation for 7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
The canonical SMILES for 7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene is c1cc2c(s1)-c1sc3c(c1C2)Cc1ccsc1-3.
What is the InChIKey of 7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
The InChIKey is VRTCQLMIVARUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8S3/c1-3-15-11-7(1)5-9-10-6-8-2-4-16-12(8)14(10)17-13(9)11/h1-4H,5-6H2.
What are the key properties of 7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene has a molecular weight of 272.42 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene is sourced from PubChem (CID 101273245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).