[(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium

C20H24S2+2 — CID 101370837

IUPAC[(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium
SMILESCCC[C@@]1(C)CC2([SH2+])c3ccccc3C1([SH2+])c1ccccc12
InChIInChI=1S/C20H22S2/c1-3-12-18(2)13-19(21)14-8-4-6-10-16(14)20(18,22)17-11-7-5-9-15(17)19/h4-11,21-22H,3,12-13H2,1-2H3/p+2/t18-,19?,20?/m0/s1
InChIKeyFCPARNACQIBINT-HDYDNRTBSA-P
MW328.55 g/mol
LogP3.72
Rot. Bonds2

About [(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium

[(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium (PubChem CID 101370837) has the molecular formula C20H24S2+2 and a molecular weight of 328.55 g/mol. Its IUPAC name is [(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium.

Molecular Properties

Compound Name[(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium
PubChem CID101370837
Molecular FormulaC20H24S2+2
Molecular Weight328.55 g/mol
Exact Mass328.13
IUPAC Name[(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium
SMILESCCC[C@@]1(C)CC2([SH2+])c3ccccc3C1([SH2+])c1ccccc12
InChIInChI=1S/C20H22S2/c1-3-12-18(2)13-19(21)14-8-4-6-10-16(14)20(18,22)17-11-7-5-9-15(17)19/h4-11,21-22H,3,12-13H2,1-2H3/p+2/t18-,19?,20?/m0/s1
InChIKeyFCPARNACQIBINT-HDYDNRTBSA-P
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium with MolForge

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Related Compounds

[(15S)-15-ethyl-15-methyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium
CID 101370833
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4-propyl-2,3-dihydro-1H-quinolin-4-ol
CID 54517448

Frequently Asked Questions

What is the IUPAC name of [(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium?
The IUPAC name of [(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium (CID 101370837) is [(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium.
What is the SMILES notation for [(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium?
The canonical SMILES for [(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium is CCC[C@@]1(C)CC2([SH2+])c3ccccc3C1([SH2+])c1ccccc12.
What is the InChIKey of [(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium?
The InChIKey is FCPARNACQIBINT-HDYDNRTBSA-P. The full InChI is InChI=1S/C20H22S2/c1-3-12-18(2)13-19(21)14-8-4-6-10-16(14)20(18,22)17-11-7-5-9-15(17)19/h4-11,21-22H,3,12-13H2,1-2H3/p+2/t18-,19?,20?/m0/s1.
What are the key properties of [(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium?
[(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium has a molecular weight of 328.55 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(15S)-15-methyl-15-propyl-8-sulfaniumyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]sulfanium is sourced from PubChem (CID 101370837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).