[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone

C9H12OS2 — CID 10420343

IUPAC[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone
SMILESCSC(=O)S[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H12OS2/c1-11-9(10)12-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7+,8+/m0/s1
InChIKeyRIHVTCBJDUHMIP-XLPZGREQSA-N
MW200.33 g/mol
LogP3.17
Rot. Bonds1

About [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone

[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone (PubChem CID 10420343) has the molecular formula C9H12OS2 and a molecular weight of 200.33 g/mol. Its IUPAC name is [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone.

Molecular Properties

Compound Name[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone
PubChem CID10420343
Molecular FormulaC9H12OS2
Molecular Weight200.33 g/mol
Exact Mass200.03
IUPAC Name[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone
SMILESCSC(=O)S[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H12OS2/c1-11-9(10)12-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7+,8+/m0/s1
InChIKeyRIHVTCBJDUHMIP-XLPZGREQSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone?
The IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone (CID 10420343) is [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone.
What is the SMILES notation for [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone?
The canonical SMILES for [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone is CSC(=O)S[C@@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone?
The InChIKey is RIHVTCBJDUHMIP-XLPZGREQSA-N. The full InChI is InChI=1S/C9H12OS2/c1-11-9(10)12-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7+,8+/m0/s1.
What are the key properties of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone?
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone has a molecular weight of 200.33 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]sulfanyl-methylsulfanylmethanone is sourced from PubChem (CID 10420343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).