9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one

C33H22OS2 — CID 138976371

IUPAC9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one
SMILESO=c1c2c(SCc3ccccc3)c3ccccc3c-2c2c3ccccc3c(SCc3ccccc3)c1-2
InChIInChI=1S/C33H22OS2/c34-31-29-27(23-15-7-9-17-25(23)32(29)35-19-21-11-3-1-4-12-21)28-24-16-8-10-18-26(24)33(30(28)31)36-20-22-13-5-2-6-14-22/h1-18H,19-20H2
InChIKeyCUSOAXPMLTVAOD-UHFFFAOYSA-N
MW498.67 g/mol
LogP9.02
Rot. Bonds6

About 9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one

9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one (PubChem CID 138976371) has the molecular formula C33H22OS2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one.

Molecular Properties

Compound Name9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one
PubChem CID138976371
Molecular FormulaC33H22OS2
Molecular Weight498.67 g/mol
Exact Mass498.11
IUPAC Name9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one
SMILESO=c1c2c(SCc3ccccc3)c3ccccc3c-2c2c3ccccc3c(SCc3ccccc3)c1-2
InChIInChI=1S/C33H22OS2/c34-31-29-27(23-15-7-9-17-25(23)32(29)35-19-21-11-3-1-4-12-21)28-24-16-8-10-18-26(24)33(30(28)31)36-20-22-13-5-2-6-14-22/h1-18H,19-20H2
InChIKeyCUSOAXPMLTVAOD-UHFFFAOYSA-N
XLogP9.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one with MolForge

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Related Compounds

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2-benzylsulfanyl-1H-pyrimidine-4,6-dione
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CID 71584328
4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one
CID 10492018
1-benzylsulfanyl-2-propan-2-ylbenzene
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CID 155718904

Frequently Asked Questions

What is the IUPAC name of 9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one?
The IUPAC name of 9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one (CID 138976371) is 9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one.
What is the SMILES notation for 9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one?
The canonical SMILES for 9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one is O=c1c2c(SCc3ccccc3)c3ccccc3c-2c2c3ccccc3c(SCc3ccccc3)c1-2.
What is the InChIKey of 9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one?
The InChIKey is CUSOAXPMLTVAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22OS2/c34-31-29-27(23-15-7-9-17-25(23)32(29)35-19-21-11-3-1-4-12-21)28-24-16-8-10-18-26(24)33(30(28)31)36-20-22-13-5-2-6-14-22/h1-18H,19-20H2.
What are the key properties of 9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one?
9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one has a molecular weight of 498.67 g/mol, XLogP of 9.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-bis(benzylsulfanyl)pentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,9,12,14,16,18-nonaen-11-one is sourced from PubChem (CID 138976371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).