[(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate

C24H28O3S — CID 122393966

IUPAC[(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate
SMILESC=C[C@@H](CCCCC)OC(=O)C(C(C)=O)=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28O3S/c1-4-6-9-14-20(5-2)27-24(26)23(19(3)25)28(21-15-10-7-11-16-21)22-17-12-8-13-18-22/h5,7-8,10-13,15-18,20H,2,4,6,9,14H2,1,3H3/t20-/m0/s1
InChIKeyRSGFWXWJXCLVAK-FQEVSTJZSA-N
MW396.55 g/mol
LogP5.81
Rot. Bonds10

About [(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate

[(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate (PubChem CID 122393966) has the molecular formula C24H28O3S and a molecular weight of 396.55 g/mol. Its IUPAC name is [(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate.

Molecular Properties

Compound Name[(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate
PubChem CID122393966
Molecular FormulaC24H28O3S
Molecular Weight396.55 g/mol
Exact Mass396.18
IUPAC Name[(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate
SMILESC=C[C@@H](CCCCC)OC(=O)C(C(C)=O)=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28O3S/c1-4-6-9-14-20(5-2)27-24(26)23(19(3)25)28(21-15-10-7-11-16-21)22-17-12-8-13-18-22/h5,7-8,10-13,15-18,20H,2,4,6,9,14H2,1,3H3/t20-/m0/s1
InChIKeyRSGFWXWJXCLVAK-FQEVSTJZSA-N
XLogP5.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate
CID 102259707
undec-1-en-3-yl acetate
CID 3023472
oct-1-en-3-yl 2,2-dichloroacetate
CID 102074995
[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate
CID 14535361
oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate
CID 91732064
(2-dodec-1-en-3-yloxy-1-phenylethyl)benzene
CID 172735190
[(3S)-dec-1-en-3-yl] (E)-but-2-enoate
CID 102131793
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate
CID 91717323
4-ethenyl-3-phenyldodecan-2-one
CID 102429181
oct-1-en-3-yloxymethoxymethylbenzene
CID 561879

Frequently Asked Questions

What is the IUPAC name of [(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate?
The IUPAC name of [(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate (CID 122393966) is [(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate.
What is the SMILES notation for [(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate?
The canonical SMILES for [(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate is C=C[C@@H](CCCCC)OC(=O)C(C(C)=O)=S(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate?
The InChIKey is RSGFWXWJXCLVAK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28O3S/c1-4-6-9-14-20(5-2)27-24(26)23(19(3)25)28(21-15-10-7-11-16-21)22-17-12-8-13-18-22/h5,7-8,10-13,15-18,20H,2,4,6,9,14H2,1,3H3/t20-/m0/s1.
What are the key properties of [(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate?
[(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate has a molecular weight of 396.55 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oct-1-en-3-yl] 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate is sourced from PubChem (CID 122393966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).