(Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione

C19H22O2S — CID 142957854

IUPAC(Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione
SMILESCC(=O)/C(C)=C\c1ccc(-c2ccc(C)cc2)o1.CC(C)=S
InChIInChI=1S/C16H16O2.C3H6S/c1-11-4-6-14(7-5-11)16-9-8-15(18-16)10-12(2)13(3)17;1-3(2)4/h4-10H,1-3H3;1-2H3/b12-10-;
InChIKeyZADAOIINDIKBAU-BBJSDXRSSA-N
MW314.45 g/mol
LogP5.64
Rot. Bonds3

About (Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione

(Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione (PubChem CID 142957854) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is (Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione.

Molecular Properties

Compound Name(Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione
PubChem CID142957854
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name(Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione
SMILESCC(=O)/C(C)=C\c1ccc(-c2ccc(C)cc2)o1.CC(C)=S
InChIInChI=1S/C16H16O2.C3H6S/c1-11-4-6-14(7-5-11)16-9-8-15(18-16)10-12(2)13(3)17;1-3(2)4/h4-10H,1-3H3;1-2H3/b12-10-;
InChIKeyZADAOIINDIKBAU-BBJSDXRSSA-N
XLogP5.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide
CID 145018517
ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate
CID 104503771
3-[5-(4-chlorophenyl)furan-2-yl]-2-methyl-1-phenylprop-2-en-1-one
CID 3992867
3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione
CID 938814
2-(4-bromophenyl)-5-[(E)-2-nitroprop-1-enyl]furan
CID 2193450
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
(E)-3-[5-(4-fluorophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374853
1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone
CID 50884928
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
CID 685583
2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan
CID 71427197
3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione?
The IUPAC name of (Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione (CID 142957854) is (Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione.
What is the SMILES notation for (Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione?
The canonical SMILES for (Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione is CC(=O)/C(C)=C\c1ccc(-c2ccc(C)cc2)o1.CC(C)=S.
What is the InChIKey of (Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione?
The InChIKey is ZADAOIINDIKBAU-BBJSDXRSSA-N. The full InChI is InChI=1S/C16H16O2.C3H6S/c1-11-4-6-14(7-5-11)16-9-8-15(18-16)10-12(2)13(3)17;1-3(2)4/h4-10H,1-3H3;1-2H3/b12-10-;.
What are the key properties of (Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione?
(Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione has a molecular weight of 314.45 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione is sourced from PubChem (CID 142957854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).