1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one

C18H12O2S2 — CID 146602249

IUPAC1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc2c(c1)Sc1ccc(C(=O)C=C)cc1S2
InChIInChI=1S/C18H12O2S2/c1-3-13(19)11-5-7-15-17(9-11)21-16-8-6-12(14(20)4-2)10-18(16)22-15/h3-10H,1-2H2
InChIKeyLVXOCULFKLUXKG-UHFFFAOYSA-N
MW324.43 g/mol
LogP5.04
Rot. Bonds4

About 1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one

1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one (PubChem CID 146602249) has the molecular formula C18H12O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one
PubChem CID146602249
Molecular FormulaC18H12O2S2
Molecular Weight324.43 g/mol
Exact Mass324.03
IUPAC Name1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc2c(c1)Sc1ccc(C(=O)C=C)cc1S2
InChIInChI=1S/C18H12O2S2/c1-3-13(19)11-5-7-15-17(9-11)21-16-8-6-12(14(20)4-2)10-18(16)22-15/h3-10H,1-2H2
InChIKeyLVXOCULFKLUXKG-UHFFFAOYSA-N
XLogP5.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

thianthrene-2,7-dicarboxylic acid;hydrochloride
CID 175394841
1-(3,5-dichlorophenyl)prop-2-en-1-one
CID 83950188
thianthrene-2-carbonyl chloride
CID 15866382
(8-benzoylthianthren-2-yl)-phenylmethanone
CID 19906753
2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one
CID 118917693
1-(4-amino-3-methylphenyl)prop-2-en-1-one
CID 116553934
1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 12610098
1-[4-(2-methyl-4-prop-2-enoylphenyl)phenyl]prop-2-en-1-one
CID 141321542
1-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 114982504
1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 114982493
1-quinolin-7-ylprop-2-en-1-one
CID 103453564
(2-chloro-4-prop-2-enoylphenyl) benzoate
CID 58732628

Frequently Asked Questions

What is the IUPAC name of 1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one (CID 146602249) is 1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one is C=CC(=O)c1ccc2c(c1)Sc1ccc(C(=O)C=C)cc1S2.
What is the InChIKey of 1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one?
The InChIKey is LVXOCULFKLUXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O2S2/c1-3-13(19)11-5-7-15-17(9-11)21-16-8-6-12(14(20)4-2)10-18(16)22-15/h3-10H,1-2H2.
What are the key properties of 1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one?
1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one has a molecular weight of 324.43 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one is sourced from PubChem (CID 146602249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).