[(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate

C16H20ClFO2S — CID 162624101

IUPAC[(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate
SMILESC[C@@H](CC/C=C(\F)Cl)CCOC(=O)CSc1ccccc1
InChIInChI=1S/C16H20ClFO2S/c1-13(6-5-9-15(17)18)10-11-20-16(19)12-21-14-7-3-2-4-8-14/h2-4,7-9,13H,5-6,10-12H2,1H3/b15-9-/t13-/m0/s1
InChIKeyLSXIQKJFQJGQOZ-GRRFOWRYSA-N
MW330.85 g/mol
LogP5.18
Rot. Bonds9

About [(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate

[(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate (PubChem CID 162624101) has the molecular formula C16H20ClFO2S and a molecular weight of 330.85 g/mol. Its IUPAC name is [(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate
PubChem CID162624101
Molecular FormulaC16H20ClFO2S
Molecular Weight330.85 g/mol
Exact Mass330.09
IUPAC Name[(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate
SMILESC[C@@H](CC/C=C(\F)Cl)CCOC(=O)CSc1ccccc1
InChIInChI=1S/C16H20ClFO2S/c1-13(6-5-9-15(17)18)10-11-20-16(19)12-21-14-7-3-2-4-8-14/h2-4,7-9,13H,5-6,10-12H2,1H3/b15-9-/t13-/m0/s1
InChIKeyLSXIQKJFQJGQOZ-GRRFOWRYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.85
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate?
The IUPAC name of [(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate (CID 162624101) is [(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate?
The canonical SMILES for [(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate is C[C@@H](CC/C=C(\F)Cl)CCOC(=O)CSc1ccccc1.
What is the InChIKey of [(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate?
The InChIKey is LSXIQKJFQJGQOZ-GRRFOWRYSA-N. The full InChI is InChI=1S/C16H20ClFO2S/c1-13(6-5-9-15(17)18)10-11-20-16(19)12-21-14-7-3-2-4-8-14/h2-4,7-9,13H,5-6,10-12H2,1H3/b15-9-/t13-/m0/s1.
What are the key properties of [(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate?
[(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate has a molecular weight of 330.85 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-7-chloro-7-fluoro-3-methylhept-6-enyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 162624101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).