(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one

C12H11NO3S — CID 125477344

IUPAC(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one
SMILESO=C1CCSC/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO3S/c14-12-4-5-17-8-10(12)6-9-2-1-3-11(7-9)13(15)16/h1-3,6-7H,4-5,8H2/b10-6+
InChIKeyBRTPPBVTISVPDI-UXBLZVDNSA-N
MW249.29 g/mol
LogP2.68
Rot. Bonds2

About (3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one

(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one (PubChem CID 125477344) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is (3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one.

Molecular Properties

Compound Name(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one
PubChem CID125477344
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one
SMILESO=C1CCSC/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO3S/c14-12-4-5-17-8-10(12)6-9-2-1-3-11(7-9)13(15)16/h1-3,6-7H,4-5,8H2/b10-6+
InChIKeyBRTPPBVTISVPDI-UXBLZVDNSA-N
XLogP2.68
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054595
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 91942213
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
(2E)-2-[(3-nitrophenyl)methylidene]-4,9-dihydro-3H-carbazol-1-one
CID 6517331
CID 175409039
CID 175409039

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one?
The IUPAC name of (3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one (CID 125477344) is (3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one.
What is the SMILES notation for (3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one?
The canonical SMILES for (3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one is O=C1CCSC/C1=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one?
The InChIKey is BRTPPBVTISVPDI-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H11NO3S/c14-12-4-5-17-8-10(12)6-9-2-1-3-11(7-9)13(15)16/h1-3,6-7H,4-5,8H2/b10-6+.
What are the key properties of (3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one?
(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one has a molecular weight of 249.29 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one is sourced from PubChem (CID 125477344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).