ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene

C24H28S — CID 145265122

IUPACethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene
SMILESC=C/C=C(\C=C/CCC)c1ccc2sc3c(c2c1)C1CC1C=C3.CC
InChIInChI=1S/C22H22S.C2H6/c1-3-5-6-8-15(7-4-2)16-9-11-20-19(13-16)22-18-14-17(18)10-12-21(22)23-20;1-2/h4,6-13,17-18H,2-3,5,14H2,1H3;1-2H3/b8-6-,15-7+;
InChIKeyHYRCGHSZLVUDCY-MMWRLFOHSA-N
MW348.56 g/mol
LogP7.98
Rot. Bonds5

About ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene

ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene (PubChem CID 145265122) has the molecular formula C24H28S and a molecular weight of 348.56 g/mol. Its IUPAC name is ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene.

Molecular Properties

Compound Nameethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene
PubChem CID145265122
Molecular FormulaC24H28S
Molecular Weight348.56 g/mol
Exact Mass348.19
IUPAC Nameethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene
SMILESC=C/C=C(\C=C/CCC)c1ccc2sc3c(c2c1)C1CC1C=C3.CC
InChIInChI=1S/C22H22S.C2H6/c1-3-5-6-8-15(7-4-2)16-9-11-20-19(13-16)22-18-14-17(18)10-12-21(22)23-20;1-2/h4,6-13,17-18H,2-3,5,14H2,1H3;1-2H3/b8-6-,15-7+;
InChIKeyHYRCGHSZLVUDCY-MMWRLFOHSA-N
XLogP7.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.56
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene?
The IUPAC name of ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene (CID 145265122) is ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene.
What is the SMILES notation for ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene?
The canonical SMILES for ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene is C=C/C=C(\C=C/CCC)c1ccc2sc3c(c2c1)C1CC1C=C3.CC.
What is the InChIKey of ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene?
The InChIKey is HYRCGHSZLVUDCY-MMWRLFOHSA-N. The full InChI is InChI=1S/C22H22S.C2H6/c1-3-5-6-8-15(7-4-2)16-9-11-20-19(13-16)22-18-14-17(18)10-12-21(22)23-20;1-2/h4,6-13,17-18H,2-3,5,14H2,1H3;1-2H3/b8-6-,15-7+;.
What are the key properties of ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene?
ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene has a molecular weight of 348.56 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E,5Z)-nona-1,3,5-trien-4-yl]-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2(7),3,5,10-pentaene is sourced from PubChem (CID 145265122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).