14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene

C21H22S — CID 144907299

IUPAC14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene
SMILESC=CCC1CC(C)(C)c2ccc3c4c(sc3c21)C=CC=CC4
InChIInChI=1S/C21H22S/c1-4-8-14-13-21(2,3)17-12-11-16-15-9-6-5-7-10-18(15)22-20(16)19(14)17/h4-7,10-12,14H,1,8-9,13H2,2-3H3
InChIKeyHIYDKDCAVCCROA-UHFFFAOYSA-N
MW306.47 g/mol
LogP6.37
Rot. Bonds2

About 14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene

14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene (PubChem CID 144907299) has the molecular formula C21H22S and a molecular weight of 306.47 g/mol. Its IUPAC name is 14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene.

Molecular Properties

Compound Name14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene
PubChem CID144907299
Molecular FormulaC21H22S
Molecular Weight306.47 g/mol
Exact Mass306.14
IUPAC Name14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene
SMILESC=CCC1CC(C)(C)c2ccc3c4c(sc3c21)C=CC=CC4
InChIInChI=1S/C21H22S/c1-4-8-14-13-21(2,3)17-12-11-16-15-9-6-5-7-10-18(15)22-20(16)19(14)17/h4-7,10-12,14H,1,8-9,13H2,2-3H3
InChIKeyHIYDKDCAVCCROA-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene?
The IUPAC name of 14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene (CID 144907299) is 14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene.
What is the SMILES notation for 14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene?
The canonical SMILES for 14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene is C=CCC1CC(C)(C)c2ccc3c4c(sc3c21)C=CC=CC4.
What is the InChIKey of 14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene?
The InChIKey is HIYDKDCAVCCROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22S/c1-4-8-14-13-21(2,3)17-12-11-16-15-9-6-5-7-10-18(15)22-20(16)19(14)17/h4-7,10-12,14H,1,8-9,13H2,2-3H3.
What are the key properties of 14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene?
14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene has a molecular weight of 306.47 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene is sourced from PubChem (CID 144907299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).