[(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate

C16H16ClNO2S — CID 101130107

IUPAC[(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate
SMILESC[C@@H](OC(=O)CCl)[C@@H](/C=C/C=C/C#N)Sc1ccccc1
InChIInChI=1S/C16H16ClNO2S/c1-13(20-16(19)12-17)15(10-6-3-7-11-18)21-14-8-4-2-5-9-14/h2-10,13,15H,12H2,1H3/b7-3+,10-6+/t13-,15-/m1/s1
InChIKeyBADAEYITWKNWNM-FEFLHIFFSA-N
MW321.83 g/mol
LogP3.95
Rot. Bonds7

About [(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate

[(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate (PubChem CID 101130107) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is [(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate
PubChem CID101130107
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name[(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate
SMILESC[C@@H](OC(=O)CCl)[C@@H](/C=C/C=C/C#N)Sc1ccccc1
InChIInChI=1S/C16H16ClNO2S/c1-13(20-16(19)12-17)15(10-6-3-7-11-18)21-14-8-4-2-5-9-14/h2-10,13,15H,12H2,1H3/b7-3+,10-6+/t13-,15-/m1/s1
InChIKeyBADAEYITWKNWNM-FEFLHIFFSA-N
XLogP3.95
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate with MolForge

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Related Compounds

[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
4-phenylbut-3-yn-2-yl 2-chloroacetate
CID 11322025
methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate
CID 11139120
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
(2R,3R)-3-hydroxy-2-phenylsulfanylbutanal
CID 100919627
(2R,3S)-3-hydroxy-2-phenylsulfanylbutanal
CID 100919626
(Z,4R,5R)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
CID 101229631
(Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
CID 101229632
methyl 3-phenylsulfanylbutanoate
CID 10750953
(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid
CID 95989478
1-(2-chloroethoxy)ethylsulfanylbenzene
CID 162408631
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate?
The IUPAC name of [(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate (CID 101130107) is [(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate.
What is the SMILES notation for [(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate?
The canonical SMILES for [(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate is C[C@@H](OC(=O)CCl)[C@@H](/C=C/C=C/C#N)Sc1ccccc1.
What is the InChIKey of [(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate?
The InChIKey is BADAEYITWKNWNM-FEFLHIFFSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-13(20-16(19)12-17)15(10-6-3-7-11-18)21-14-8-4-2-5-9-14/h2-10,13,15H,12H2,1H3/b7-3+,10-6+/t13-,15-/m1/s1.
What are the key properties of [(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate?
[(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate has a molecular weight of 321.83 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4E,6E)-7-cyano-3-phenylsulfanylhepta-4,6-dien-2-yl] 2-chloroacetate is sourced from PubChem (CID 101130107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).