(Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one

C12H14OS — CID 176680102

IUPAC(Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one
SMILESCC/C=C(/C)C(=O)c1ccc(S)cc1
InChIInChI=1S/C12H14OS/c1-3-4-9(2)12(13)10-5-7-11(14)8-6-10/h4-8,14H,3H2,1-2H3/b9-4-
InChIKeyGMGCWGAHQBSREP-WTKPLQERSA-N
MW206.31 g/mol
LogP3.51
Rot. Bonds3

About (Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one

(Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one (PubChem CID 176680102) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is (Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one
PubChem CID176680102
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name(Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one
SMILESCC/C=C(/C)C(=O)c1ccc(S)cc1
InChIInChI=1S/C12H14OS/c1-3-4-9(2)12(13)10-5-7-11(14)8-6-10/h4-8,14H,3H2,1-2H3/b9-4-
InChIKeyGMGCWGAHQBSREP-WTKPLQERSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one?
The IUPAC name of (Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one (CID 176680102) is (Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one.
What is the SMILES notation for (Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one?
The canonical SMILES for (Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one is CC/C=C(/C)C(=O)c1ccc(S)cc1.
What is the InChIKey of (Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one?
The InChIKey is GMGCWGAHQBSREP-WTKPLQERSA-N. The full InChI is InChI=1S/C12H14OS/c1-3-4-9(2)12(13)10-5-7-11(14)8-6-10/h4-8,14H,3H2,1-2H3/b9-4-.
What are the key properties of (Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one?
(Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one has a molecular weight of 206.31 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one is sourced from PubChem (CID 176680102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).