(3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one

C15H17NO3S — CID 46243616

IUPAC(3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one
SMILESO=C1CCSC[C@H]1[C@H](/C=C/c1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C15H17NO3S/c17-15-8-9-20-11-14(15)13(10-16(18)19)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2/b7-6+/t13-,14+/m1/s1
InChIKeyOLRQWWFIPAPONZ-AFJNRPGYSA-N
MW291.37 g/mol
LogP2.91
Rot. Bonds5

About (3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one

(3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one (PubChem CID 46243616) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is (3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one.

Molecular Properties

Compound Name(3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one
PubChem CID46243616
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name(3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one
SMILESO=C1CCSC[C@H]1[C@H](/C=C/c1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C15H17NO3S/c17-15-8-9-20-11-14(15)13(10-16(18)19)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2/b7-6+/t13-,14+/m1/s1
InChIKeyOLRQWWFIPAPONZ-AFJNRPGYSA-N
XLogP2.91
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one
CID 46243714
(3R)-3-[(E,2S)-4-(4-chlorophenyl)-1-nitrobut-3-en-2-yl]oxan-4-one
CID 46242027
2-[(E)-1-nitro-4-phenylbut-3-en-2-yl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
CID 134262772
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
(2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one
CID 71560885
[(E)-3-(nitromethyl)hept-1-enyl]benzene
CID 134966329
(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one
CID 102515575
3-[(1S)-2-nitro-1-phenylethyl]oxan-4-one
CID 174227471
(3S)-3-[(1S)-1-hydroxypropyl]thian-4-one
CID 101351767
(NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine
CID 134845945
[(E)-1-nitro-3-phenylprop-2-enyl] carbamate
CID 67217892
(E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol
CID 25111497

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one?
The IUPAC name of (3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one (CID 46243616) is (3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one.
What is the SMILES notation for (3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one?
The canonical SMILES for (3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one is O=C1CCSC[C@H]1[C@H](/C=C/c1ccccc1)C[N+](=O)[O-].
What is the InChIKey of (3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one?
The InChIKey is OLRQWWFIPAPONZ-AFJNRPGYSA-N. The full InChI is InChI=1S/C15H17NO3S/c17-15-8-9-20-11-14(15)13(10-16(18)19)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2/b7-6+/t13-,14+/m1/s1.
What are the key properties of (3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one?
(3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one has a molecular weight of 291.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]thian-4-one is sourced from PubChem (CID 46243616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).