[(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

C19H22S2+2 — CID 101370833

IUPAC[(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
SMILESCC[C@@]1(C)CC2([SH2+])c3ccccc3C1([SH2+])c1ccccc12
InChIInChI=1S/C19H20S2/c1-3-17(2)12-18(20)13-8-4-6-10-15(13)19(17,21)16-11-7-5-9-14(16)18/h4-11,20-21H,3,12H2,1-2H3/p+2/t17-,18?,19?/m0/s1
InChIKeyOREXRJHQGDYKRL-VIQWUECVSA-P
MW314.52 g/mol
LogP3.33
Rot. Bonds1

About [(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

[(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 (PubChem CID 101370833) has the molecular formula C19H22S2+2 and a molecular weight of 314.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101370833
Molecular FormulaC19H22S2+2
Molecular Weight314.52 g/mol
Exact Mass314.12
IUPAC Name[(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
SMILESCC[C@@]1(C)CC2([SH2+])c3ccccc3C1([SH2+])c1ccccc12
InChIInChI=1S/C19H20S2/c1-3-17(2)12-18(20)13-8-4-6-10-15(13)19(17,21)16-11-7-5-9-14(16)18/h4-11,20-21H,3,12H2,1-2H3/p+2/t17-,18?,19?/m0/s1
InChIKeyOREXRJHQGDYKRL-VIQWUECVSA-P
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 53.33
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-ethyl-15-methyl-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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@]1(C)CC2([SH2+])c3ccccc3C1([SH2+])c1ccccc12.
What is the InChIKey of [(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?
The InChIKey is OREXRJHQGDYKRL-VIQWUECVSA-P. The full InChI is InChI=1S/C19H20S2/c1-3-17(2)12-18(20)13-8-4-6-10-15(13)19(17,21)16-11-7-5-9-14(16)18/h4-11,20-21H,3,12H2,1-2H3/p+2/t17-,18?,19?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 314.52 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101370833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).