S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate

C15H15NO3S — CID 56955529

IUPACS-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate
SMILESCSC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H15NO3S/c1-20-15(17)14-11-3-2-10(8-11)13(14)9-4-6-12(7-5-9)16(18)19/h2-7,10-11,13-14H,8H2,1H3/t10-,11+,13+,14+/m0/s1
InChIKeyDBDYNYYZTYXASA-OIMNJJJWSA-N
MW289.36 g/mol
LogP3.39
Rot. Bonds3

About S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate

S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate (PubChem CID 56955529) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate.

Molecular Properties

Compound NameS-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate
PubChem CID56955529
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC NameS-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate
SMILESCSC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H15NO3S/c1-20-15(17)14-11-3-2-10(8-11)13(14)9-4-6-12(7-5-9)16(18)19/h2-7,10-11,13-14H,8H2,1H3/t10-,11+,13+,14+/m0/s1
InChIKeyDBDYNYYZTYXASA-OIMNJJJWSA-N
XLogP3.39
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 102589658
(1R,2R,3R,4R)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717587
(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880212
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767377
4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide
CID 71945057
N-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 13416955
1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767375
2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide
CID 122396351
(4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 15939559
(1R,2R,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 99734890
(1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 99734891

Frequently Asked Questions

What is the IUPAC name of S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate?
The IUPAC name of S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate (CID 56955529) is S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate.
What is the SMILES notation for S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate?
The canonical SMILES for S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate is CSC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate?
The InChIKey is DBDYNYYZTYXASA-OIMNJJJWSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-20-15(17)14-11-3-2-10(8-11)13(14)9-4-6-12(7-5-9)16(18)19/h2-7,10-11,13-14H,8H2,1H3/t10-,11+,13+,14+/m0/s1.
What are the key properties of S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate?
S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate has a molecular weight of 289.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (1S,2R,3R,4R)-3-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carbothioate is sourced from PubChem (CID 56955529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).