S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate

C15H20O3S — CID 102067476

IUPACS-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate
SMILESCCCCC(=O)[C@H]1[C@@H]2C=C[C@@H]([C@@H]2C=O)[C@H]1C(=O)SC
InChIInChI=1S/C15H20O3S/c1-3-4-5-12(17)13-9-6-7-10(11(9)8-16)14(13)15(18)19-2/h6-11,13-14H,3-5H2,1-2H3/t9-,10+,11-,13-,14-/m1/s1
InChIKeyIHNQEJYZYCGNST-XBNNWQEZSA-N
MW280.39 g/mol
LogP2.50
Rot. Bonds6

About S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate

S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate (PubChem CID 102067476) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate.

Molecular Properties

Compound NameS-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate
PubChem CID102067476
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC NameS-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate
SMILESCCCCC(=O)[C@H]1[C@@H]2C=C[C@@H]([C@@H]2C=O)[C@H]1C(=O)SC
InChIInChI=1S/C15H20O3S/c1-3-4-5-12(17)13-9-6-7-10(11(9)8-16)14(13)15(18)19-2/h6-11,13-14H,3-5H2,1-2H3/t9-,10+,11-,13-,14-/m1/s1
InChIKeyIHNQEJYZYCGNST-XBNNWQEZSA-N
XLogP2.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde
CID 102066620
(1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde
CID 10753421
1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one
CID 10682994
1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one
CID 10513132
3-pentanoyloxirane-2-carboxylic acid
CID 158082933
S-methyl heptanethioate
CID 539067
2-methyl-3-oxoheptanal
CID 89327816
S-methyl N-hexanoylcarbamothioate
CID 14736947
1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one
CID 114966956
1-(9H-xanthen-9-yl)pentan-1-one
CID 141493444
1,1-diiodohexan-2-one
CID 12616826
1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one
CID 175237524

Frequently Asked Questions

What is the IUPAC name of S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate?
The IUPAC name of S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate (CID 102067476) is S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate.
What is the SMILES notation for S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate?
The canonical SMILES for S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate is CCCCC(=O)[C@H]1[C@@H]2C=C[C@@H]([C@@H]2C=O)[C@H]1C(=O)SC.
What is the InChIKey of S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate?
The InChIKey is IHNQEJYZYCGNST-XBNNWQEZSA-N. The full InChI is InChI=1S/C15H20O3S/c1-3-4-5-12(17)13-9-6-7-10(11(9)8-16)14(13)15(18)19-2/h6-11,13-14H,3-5H2,1-2H3/t9-,10+,11-,13-,14-/m1/s1.
What are the key properties of S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate?
S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate has a molecular weight of 280.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate is sourced from PubChem (CID 102067476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).