S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate

C13H15NO3S — CID 66559307

IUPACS-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate
SMILESCC(=O)S[C@@H](/C=C/c1ccccc1)[C@@H](C)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3S/c1-10(14(16)17)13(18-11(2)15)9-8-12-6-4-3-5-7-12/h3-10,13H,1-2H3/b9-8+/t10-,13+/m1/s1
InChIKeyCCXGQZKBUMHUPO-HWWWMWNKSA-N
MW265.33 g/mol
LogP3.01
Rot. Bonds5

About S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate

S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate (PubChem CID 66559307) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate
PubChem CID66559307
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC NameS-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate
SMILESCC(=O)S[C@@H](/C=C/c1ccccc1)[C@@H](C)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3S/c1-10(14(16)17)13(18-11(2)15)9-8-12-6-4-3-5-7-12/h3-10,13H,1-2H3/b9-8+/t10-,13+/m1/s1
InChIKeyCCXGQZKBUMHUPO-HWWWMWNKSA-N
XLogP3.01
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.01
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
[(E)-1-nitro-3-phenylprop-2-enyl] carbamate
CID 67217892
ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate
CID 146187249
(E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol
CID 25111497
2,4-dimethyl-6-phenylhexa-2,5-dienoic acid
CID 69226744
(E)-3-amino-2-methyl-5-phenylpent-4-enoic acid
CID 18957413
(E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid
CID 20656151
(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
CID 12031058
acetic acid;stilbene
CID 172803728
(Z)-2-methyl-4-phenylbut-3-enethioic S-acid
CID 118703780
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate
CID 174854363

Frequently Asked Questions

What is the IUPAC name of S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate?
The IUPAC name of S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate (CID 66559307) is S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate.
What is the SMILES notation for S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate?
The canonical SMILES for S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate is CC(=O)S[C@@H](/C=C/c1ccccc1)[C@@H](C)[N+](=O)[O-].
What is the InChIKey of S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate?
The InChIKey is CCXGQZKBUMHUPO-HWWWMWNKSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-10(14(16)17)13(18-11(2)15)9-8-12-6-4-3-5-7-12/h3-10,13H,1-2H3/b9-8+/t10-,13+/m1/s1.
What are the key properties of S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate?
S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate has a molecular weight of 265.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate is sourced from PubChem (CID 66559307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).