(E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one

C14H13NO3S2 — CID 838678

IUPAC(E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one
SMILESO=C(C=C1SCCCS1)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO3S2/c16-13(10-14-19-7-2-8-20-14)6-5-11-3-1-4-12(9-11)15(17)18/h1,3-6,9-10H,2,7-8H2/b6-5+
InChIKeyMXTGUPBHZBSSHF-AATRIKPKSA-N
MW307.40 g/mol
LogP3.89
Rot. Bonds4

About (E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one

(E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one (PubChem CID 838678) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is (E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one
PubChem CID838678
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Name(E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one
SMILESO=C(C=C1SCCCS1)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO3S2/c16-13(10-14-19-7-2-8-20-14)6-5-11-3-1-4-12(9-11)15(17)18/h1,3-6,9-10H,2,7-8H2/b6-5+
InChIKeyMXTGUPBHZBSSHF-AATRIKPKSA-N
XLogP3.89
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid
CID 71676144
3-(3-nitrophenyl)prop-2-enamide
CID 692292
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-cyclopentyloxy-3-(3-nitrophenyl)prop-2-enamide
CID 83202528
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7478919
N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 69437134
(E)-N-(2,6-difluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 51158974
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one?
The IUPAC name of (E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one (CID 838678) is (E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one?
The canonical SMILES for (E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one is O=C(C=C1SCCCS1)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one?
The InChIKey is MXTGUPBHZBSSHF-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13NO3S2/c16-13(10-14-19-7-2-8-20-14)6-5-11-3-1-4-12(9-11)15(17)18/h1,3-6,9-10H,2,7-8H2/b6-5+.
What are the key properties of (E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one?
(E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one has a molecular weight of 307.40 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-dithian-2-ylidene)-4-(3-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 838678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).