17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene

C26H34S2 — CID 10621551

IUPAC17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene
SMILESCSC1Cc2cc3cc(c2)CC(SC)c2cc(cc1c2)CCCCCCCC3
InChIInChI=1S/C26H34S2/c1-27-25-16-21-11-19-9-7-5-3-4-6-8-10-20-14-23(25)18-24(15-20)26(28-2)17-22(12-19)13-21/h11-15,18,25-26H,3-10,16-17H2,1-2H3
InChIKeyCRXDXRBEZVSEJZ-UHFFFAOYSA-N
MW410.69 g/mol
LogP7.73
Rot. Bonds2

About 17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene

17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene (PubChem CID 10621551) has the molecular formula C26H34S2 and a molecular weight of 410.69 g/mol. Its IUPAC name is 17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene.

Molecular Properties

Compound Name17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene
PubChem CID10621551
Molecular FormulaC26H34S2
Molecular Weight410.69 g/mol
Exact Mass410.21
IUPAC Name17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene
SMILESCSC1Cc2cc3cc(c2)CC(SC)c2cc(cc1c2)CCCCCCCC3
InChIInChI=1S/C26H34S2/c1-27-25-16-21-11-19-9-7-5-3-4-6-8-10-20-14-23(25)18-24(15-20)26(28-2)17-22(12-19)13-21/h11-15,18,25-26H,3-10,16-17H2,1-2H3
InChIKeyCRXDXRBEZVSEJZ-UHFFFAOYSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene?
The IUPAC name of 17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene (CID 10621551) is 17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene.
What is the SMILES notation for 17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene?
The canonical SMILES for 17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene is CSC1Cc2cc3cc(c2)CC(SC)c2cc(cc1c2)CCCCCCCC3.
What is the InChIKey of 17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene?
The InChIKey is CRXDXRBEZVSEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34S2/c1-27-25-16-21-11-19-9-7-5-3-4-6-8-10-20-14-23(25)18-24(15-20)26(28-2)17-22(12-19)13-21/h11-15,18,25-26H,3-10,16-17H2,1-2H3.
What are the key properties of 17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene?
17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene has a molecular weight of 410.69 g/mol, XLogP of 7.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,22-bis(methylsulfanyl)tetracyclo[12.6.2.13,19.112,16]tetracosa-1(20),2,12,14,16(24),19(23)-hexaene is sourced from PubChem (CID 10621551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).