7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene

C24H18S — CID 123811488

IUPAC7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
SMILESCCC=Cc1cc2c(ccc3c4cc5ccccc5cc4ccc23)s1
InChIInChI=1S/C24H18S/c1-2-3-8-19-15-23-21-10-9-18-13-16-6-4-5-7-17(16)14-22(18)20(21)11-12-24(23)25-19/h3-15H,2H2,1H3
InChIKeyHNQYYFUPIBNNEL-UHFFFAOYSA-N
MW338.48 g/mol
LogP7.78
Rot. Bonds2

About 7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene

7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene (PubChem CID 123811488) has the molecular formula C24H18S and a molecular weight of 338.48 g/mol. Its IUPAC name is 7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
PubChem CID123811488
Molecular FormulaC24H18S
Molecular Weight338.48 g/mol
Exact Mass338.11
IUPAC Name7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
SMILESCCC=Cc1cc2c(ccc3c4cc5ccccc5cc4ccc23)s1
InChIInChI=1S/C24H18S/c1-2-3-8-19-15-23-21-10-9-18-13-16-6-4-5-7-17(16)14-22(18)20(21)11-12-24(23)25-19/h3-15H,2H2,1H3
InChIKeyHNQYYFUPIBNNEL-UHFFFAOYSA-N
XLogP7.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 13128318
7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 158033556
7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 89116989
anthracene;(E)-hex-3-ene;propane
CID 144562643
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CID 102445389
benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene
CID 123942488
2-[(E)-pent-1-enyl]-1-benzothiophene
CID 56648426
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
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Frequently Asked Questions

What is the IUPAC name of 7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The IUPAC name of 7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene (CID 123811488) is 7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene.
What is the SMILES notation for 7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The canonical SMILES for 7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene is CCC=Cc1cc2c(ccc3c4cc5ccccc5cc4ccc23)s1.
What is the InChIKey of 7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The InChIKey is HNQYYFUPIBNNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18S/c1-2-3-8-19-15-23-21-10-9-18-13-16-6-4-5-7-17(16)14-22(18)20(21)11-12-24(23)25-19/h3-15H,2H2,1H3.
What are the key properties of 7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene has a molecular weight of 338.48 g/mol, XLogP of 7.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene is sourced from PubChem (CID 123811488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).