2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+)

C18H28S2W — CID 22897593

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+)
SMILESCCC(CC[S-])C1C=CC1.[S-]CCC1CC2C=CC1C2.[W+2]
InChIInChI=1S/C9H14S.C9H16S.W/c10-4-3-9-6-7-1-2-8(9)5-7;1-2-8(6-7-10)9-4-3-5-9;/h1-2,7-10H,3-6H2;3-4,8-10H,2,5-7H2,1H3;/q;;+2/p-2
InChIKeyMSORQLPUXWXUTM-UHFFFAOYSA-L
MW492.40 g/mol
LogP4.66
Rot. Bonds6

About 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+)

2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+) (PubChem CID 22897593) has the molecular formula C18H28S2W and a molecular weight of 492.40 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+).

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+)
PubChem CID22897593
Molecular FormulaC18H28S2W
Molecular Weight492.40 g/mol
Exact Mass492.11
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+)
SMILESCCC(CC[S-])C1C=CC1.[S-]CCC1CC2C=CC1C2.[W+2]
InChIInChI=1S/C9H14S.C9H16S.W/c10-4-3-9-6-7-1-2-8(9)5-7;1-2-8(6-7-10)9-4-3-5-9;/h1-2,7-10H,3-6H2;3-4,8-10H,2,5-7H2,1H3;/q;;+2/p-2
InChIKeyMSORQLPUXWXUTM-UHFFFAOYSA-L
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+)?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+) (CID 22897593) is 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+).
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+)?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+) is CCC(CC[S-])C1C=CC1.[S-]CCC1CC2C=CC1C2.[W+2].
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+)?
The InChIKey is MSORQLPUXWXUTM-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H14S.C9H16S.W/c10-4-3-9-6-7-1-2-8(9)5-7;1-2-8(6-7-10)9-4-3-5-9;/h1-2,7-10H,3-6H2;3-4,8-10H,2,5-7H2,1H3;/q;;+2/p-2.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+)?
2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+) has a molecular weight of 492.40 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethiolate;3-cyclobut-2-en-1-ylpentane-1-thiolate;tungsten(2+) is sourced from PubChem (CID 22897593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).