3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene

C26H32S — CID 154990828

IUPAC3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene
SMILESCC(Sc1ccccccccc1)c1ccc2c(c1)CCCCCCCC2
InChIInChI=1S/C26H32S/c1-22(27-26-17-13-9-3-2-4-10-14-18-26)24-20-19-23-15-11-7-5-6-8-12-16-25(23)21-24/h2-4,9-10,13-14,17-22H,5-8,11-12,15-16H2,1H3/b3-2-,4-2-,9-3-,10-4+,13-9+,14-10+,17-13+,18-14-,26-17+,26-18+
InChIKeyICQUMPDWWIWKPN-SQQUGNHWSA-N
MW376.61 g/mol
LogP8.10
Rot. Bonds3

About 3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene

3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene (PubChem CID 154990828) has the molecular formula C26H32S and a molecular weight of 376.61 g/mol. Its IUPAC name is 3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene.

Molecular Properties

Compound Name3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene
PubChem CID154990828
Molecular FormulaC26H32S
Molecular Weight376.61 g/mol
Exact Mass376.22
IUPAC Name3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene
SMILESCC(Sc1ccccccccc1)c1ccc2c(c1)CCCCCCCC2
InChIInChI=1S/C26H32S/c1-22(27-26-17-13-9-3-2-4-10-14-18-26)24-20-19-23-15-11-7-5-6-8-12-16-25(23)21-24/h2-4,9-10,13-14,17-22H,5-8,11-12,15-16H2,1H3/b3-2-,4-2-,9-3-,10-4+,13-9+,14-10+,17-13+,18-14-,26-17+,26-18+
InChIKeyICQUMPDWWIWKPN-SQQUGNHWSA-N
XLogP8.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene with MolForge

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Related Compounds

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CID 61087028
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CID 63431080
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene?
The IUPAC name of 3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene (CID 154990828) is 3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene.
What is the SMILES notation for 3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene?
The canonical SMILES for 3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene is CC(Sc1ccccccccc1)c1ccc2c(c1)CCCCCCCC2.
What is the InChIKey of 3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene?
The InChIKey is ICQUMPDWWIWKPN-SQQUGNHWSA-N. The full InChI is InChI=1S/C26H32S/c1-22(27-26-17-13-9-3-2-4-10-14-18-26)24-20-19-23-15-11-7-5-6-8-12-16-25(23)21-24/h2-4,9-10,13-14,17-22H,5-8,11-12,15-16H2,1H3/b3-2-,4-2-,9-3-,10-4+,13-9+,14-10+,17-13+,18-14-,26-17+,26-18+.
What are the key properties of 3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene?
3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene has a molecular weight of 376.61 g/mol, XLogP of 8.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclodecapentaenylsulfanyl)ethyl]-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene is sourced from PubChem (CID 154990828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).