13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol

C22H14OS — CID 162733336

IUPAC13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol
SMILESC=Cc1cc2sc3cc(O)cc4c5ccccc5c(c1C=C)c2c34
InChIInChI=1S/C22H14OS/c1-3-12-9-18-22-20(14(12)4-2)16-8-6-5-7-15(16)17-10-13(23)11-19(24-18)21(17)22/h3-11,23H,1-2H2
InChIKeyJNAGULCNSWHXPQ-UHFFFAOYSA-N
MW326.42 g/mol
LogP6.79
Rot. Bonds2

About 13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol

13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol (PubChem CID 162733336) has the molecular formula C22H14OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol.

Molecular Properties

Compound Name13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol
PubChem CID162733336
Molecular FormulaC22H14OS
Molecular Weight326.42 g/mol
Exact Mass326.08
IUPAC Name13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol
SMILESC=Cc1cc2sc3cc(O)cc4c5ccccc5c(c1C=C)c2c34
InChIInChI=1S/C22H14OS/c1-3-12-9-18-22-20(14(12)4-2)16-8-6-5-7-15(16)17-10-13(23)11-19(24-18)21(17)22/h3-11,23H,1-2H2
InChIKeyJNAGULCNSWHXPQ-UHFFFAOYSA-N
XLogP6.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol?
The IUPAC name of 13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol (CID 162733336) is 13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol.
What is the SMILES notation for 13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol?
The canonical SMILES for 13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol is C=Cc1cc2sc3cc(O)cc4c5ccccc5c(c1C=C)c2c34.
What is the InChIKey of 13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol?
The InChIKey is JNAGULCNSWHXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14OS/c1-3-12-9-18-22-20(14(12)4-2)16-8-6-5-7-15(16)17-10-13(23)11-19(24-18)21(17)22/h3-11,23H,1-2H2.
What are the key properties of 13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol?
13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol has a molecular weight of 326.42 g/mol, XLogP of 6.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol is sourced from PubChem (CID 162733336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).