(Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one

C22H26O4S — CID 101123103

IUPAC(Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one
SMILESC/C(=C/CS(C)(=O)=O)[C@H](CC(=O)c1ccccc1)O[C@H](C)c1ccccc1
InChIInChI=1S/C22H26O4S/c1-17(14-15-27(3,24)25)22(16-21(23)20-12-8-5-9-13-20)26-18(2)19-10-6-4-7-11-19/h4-14,18,22H,15-16H2,1-3H3/b17-14-/t18-,22+/m1/s1
InChIKeyXIPBWNUWUIYKAH-NQHMYULVSA-N
MW386.51 g/mol
LogP4.40
Rot. Bonds9

About (Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one

(Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one (PubChem CID 101123103) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is (Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one.

Molecular Properties

Compound Name(Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one
PubChem CID101123103
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name(Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one
SMILESC/C(=C/CS(C)(=O)=O)[C@H](CC(=O)c1ccccc1)O[C@H](C)c1ccccc1
InChIInChI=1S/C22H26O4S/c1-17(14-15-27(3,24)25)22(16-21(23)20-12-8-5-9-13-20)26-18(2)19-10-6-4-7-11-19/h4-14,18,22H,15-16H2,1-3H3/b17-14-/t18-,22+/m1/s1
InChIKeyXIPBWNUWUIYKAH-NQHMYULVSA-N
XLogP4.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one?
The IUPAC name of (Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one (CID 101123103) is (Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one.
What is the SMILES notation for (Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one?
The canonical SMILES for (Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one is C/C(=C/CS(C)(=O)=O)[C@H](CC(=O)c1ccccc1)O[C@H](C)c1ccccc1.
What is the InChIKey of (Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one?
The InChIKey is XIPBWNUWUIYKAH-NQHMYULVSA-N. The full InChI is InChI=1S/C22H26O4S/c1-17(14-15-27(3,24)25)22(16-21(23)20-12-8-5-9-13-20)26-18(2)19-10-6-4-7-11-19/h4-14,18,22H,15-16H2,1-3H3/b17-14-/t18-,22+/m1/s1.
What are the key properties of (Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one?
(Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one has a molecular weight of 386.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-4-methyl-6-methylsulfonyl-1-phenyl-3-[(1R)-1-phenylethoxy]hex-4-en-1-one is sourced from PubChem (CID 101123103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).