(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one

C16H12N2OS — CID 24843707

IUPAC(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C\Sc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C16H12N2OS/c19-15(12-6-2-1-3-7-12)10-11-20-16-17-13-8-4-5-9-14(13)18-16/h1-11H,(H,17,18)/b11-10-
InChIKeyDOPMUJWDCDQNIH-KHPPLWFESA-N
MW280.35 g/mol
LogP4.05
Rot. Bonds4

About (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one

(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one (PubChem CID 24843707) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one
PubChem CID24843707
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C\Sc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C16H12N2OS/c19-15(12-6-2-1-3-7-12)10-11-20-16-17-13-8-4-5-9-14(13)18-16/h1-11H,(H,17,18)/b11-10-
InChIKeyDOPMUJWDCDQNIH-KHPPLWFESA-N
XLogP4.05
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one (CID 24843707) is (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one is O=C(/C=C\Sc1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one?
The InChIKey is DOPMUJWDCDQNIH-KHPPLWFESA-N. The full InChI is InChI=1S/C16H12N2OS/c19-15(12-6-2-1-3-7-12)10-11-20-16-17-13-8-4-5-9-14(13)18-16/h1-11H,(H,17,18)/b11-10-.
What are the key properties of (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one?
(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one has a molecular weight of 280.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 24843707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).