1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one

C21H26OS — CID 15474462

IUPAC1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one
SMILESC=CC(=O)C[C@H]1CCCC[C@@H]1/C(C)=C/C=C/Sc1ccccc1
InChIInChI=1S/C21H26OS/c1-3-19(22)16-18-11-7-8-14-21(18)17(2)10-9-15-23-20-12-5-4-6-13-20/h3-6,9-10,12-13,15,18,21H,1,7-8,11,14,16H2,2H3/b15-9+,17-10+/t18-,21-/m1/s1
InChIKeyKMWDNHNYMJVFAF-QHCXHFECSA-N
MW326.50 g/mol
LogP6.19
Rot. Bonds7

About 1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one

1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one (PubChem CID 15474462) has the molecular formula C21H26OS and a molecular weight of 326.50 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one
PubChem CID15474462
Molecular FormulaC21H26OS
Molecular Weight326.50 g/mol
Exact Mass326.17
IUPAC Name1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one
SMILESC=CC(=O)C[C@H]1CCCC[C@@H]1/C(C)=C/C=C/Sc1ccccc1
InChIInChI=1S/C21H26OS/c1-3-19(22)16-18-11-7-8-14-21(18)17(2)10-9-15-23-20-12-5-4-6-13-20/h3-6,9-10,12-13,15,18,21H,1,7-8,11,14,16H2,2H3/b15-9+,17-10+/t18-,21-/m1/s1
InChIKeyKMWDNHNYMJVFAF-QHCXHFECSA-N
XLogP6.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one?
The IUPAC name of 1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one (CID 15474462) is 1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one.
What is the SMILES notation for 1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one?
The canonical SMILES for 1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one is C=CC(=O)C[C@H]1CCCC[C@@H]1/C(C)=C/C=C/Sc1ccccc1.
What is the InChIKey of 1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one?
The InChIKey is KMWDNHNYMJVFAF-QHCXHFECSA-N. The full InChI is InChI=1S/C21H26OS/c1-3-19(22)16-18-11-7-8-14-21(18)17(2)10-9-15-23-20-12-5-4-6-13-20/h3-6,9-10,12-13,15,18,21H,1,7-8,11,14,16H2,2H3/b15-9+,17-10+/t18-,21-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one?
1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one has a molecular weight of 326.50 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(2E,4E)-5-phenylsulfanylpenta-2,4-dien-2-yl]cyclohexyl]but-3-en-2-one is sourced from PubChem (CID 15474462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).