propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate

C15H18O3S — CID 173446745

IUPACpropan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate
SMILESCC(O)=C(C(=O)OC(C)C)C(=S)c1ccccc1C
InChIInChI=1S/C15H18O3S/c1-9(2)18-15(17)13(11(4)16)14(19)12-8-6-5-7-10(12)3/h5-9,16H,1-4H3
InChIKeyOYONDAKJUFUQIW-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.50
Rot. Bonds4

About propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate

propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate (PubChem CID 173446745) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate
PubChem CID173446745
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Namepropan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate
SMILESCC(O)=C(C(=O)OC(C)C)C(=S)c1ccccc1C
InChIInChI=1S/C15H18O3S/c1-9(2)18-15(17)13(11(4)16)14(19)12-8-6-5-7-10(12)3/h5-9,16H,1-4H3
InChIKeyOYONDAKJUFUQIW-UHFFFAOYSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 90975384
ethane;1-(2-methylphenyl)ethanone
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2-methylbenzenecarbodithioic acid;2-methylpropanoic acid
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carbanide;1-(2-methylphenyl)ethanone;tris(yttrium)
CID 160605653
1-(2-methylphenyl)ethanone;1-phenylethanone
CID 160893925
2-methylbenzamide;molecular hydrogen
CID 177161283
2-methylbenzoic acid;propan-2-one;1,2-xylene
CID 68779004
dipropan-2-yl 2-(2-phenylpropylidene)propanedioate
CID 141417794
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
ethane;2-methyl-N-propan-2-ylbenzamide
CID 164554205

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate?
The IUPAC name of propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate (CID 173446745) is propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate.
What is the SMILES notation for propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate?
The canonical SMILES for propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate is CC(O)=C(C(=O)OC(C)C)C(=S)c1ccccc1C.
What is the InChIKey of propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate?
The InChIKey is OYONDAKJUFUQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-9(2)18-15(17)13(11(4)16)14(19)12-8-6-5-7-10(12)3/h5-9,16H,1-4H3.
What are the key properties of propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate?
propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate has a molecular weight of 278.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate is sourced from PubChem (CID 173446745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).