N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide

C15H17NOS — CID 134929453

IUPACN-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide
SMILESCC(=O)N[C@@]1(Sc2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H17NOS/c1-11(17)16-15(10-12-7-8-13(15)9-12)18-14-5-3-2-4-6-14/h2-8,12-13H,9-10H2,1H3,(H,16,17)/t12-,13+,15+/m0/s1
InChIKeyHZGRLCYXHDKDQD-GZBFAFLISA-N
MW259.37 g/mol
LogP3.21
Rot. Bonds3

About N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide

N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide (PubChem CID 134929453) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide
PubChem CID134929453
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC NameN-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide
SMILESCC(=O)N[C@@]1(Sc2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H17NOS/c1-11(17)16-15(10-12-7-8-13(15)9-12)18-14-5-3-2-4-6-14/h2-8,12-13H,9-10H2,1H3,(H,16,17)/t12-,13+,15+/m0/s1
InChIKeyHZGRLCYXHDKDQD-GZBFAFLISA-N
XLogP3.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide?
The IUPAC name of N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide (CID 134929453) is N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide.
What is the SMILES notation for N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide?
The canonical SMILES for N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide is CC(=O)N[C@@]1(Sc2ccccc2)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide?
The InChIKey is HZGRLCYXHDKDQD-GZBFAFLISA-N. The full InChI is InChI=1S/C15H17NOS/c1-11(17)16-15(10-12-7-8-13(15)9-12)18-14-5-3-2-4-6-14/h2-8,12-13H,9-10H2,1H3,(H,16,17)/t12-,13+,15+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide?
N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide has a molecular weight of 259.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide is sourced from PubChem (CID 134929453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).