(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide

C13H15NO3S — CID 7064383

IUPAC(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO3S/c15-13(7-6-11-4-2-1-3-5-11)14-12-8-9-18(16,17)10-12/h1-7,12H,8-10H2,(H,14,15)/b7-6+/t12-/m0/s1
InChIKeyISTCODLRPRHJKI-SYTKJHMZSA-N
MW265.33 g/mol
LogP1.00
Rot. Bonds3

About (E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide

(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide (PubChem CID 7064383) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
PubChem CID7064383
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO3S/c15-13(7-6-11-4-2-1-3-5-11)14-12-8-9-18(16,17)10-12/h1-7,12H,8-10H2,(H,14,15)/b7-6+/t12-/m0/s1
InChIKeyISTCODLRPRHJKI-SYTKJHMZSA-N
XLogP1.00
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 18823216
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3108456
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42890222
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5334713
N-(1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 51240387
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 38833129
(E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 17466276
3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907236
(Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide
CID 97359258

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide (CID 7064383) is (E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
The InChIKey is ISTCODLRPRHJKI-SYTKJHMZSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-13(7-6-11-4-2-1-3-5-11)14-12-8-9-18(16,17)10-12/h1-7,12H,8-10H2,(H,14,15)/b7-6+/t12-/m0/s1.
What are the key properties of (E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide has a molecular weight of 265.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 7064383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).