methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate

C11H12OS2 — CID 137224917

IUPACmethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate
SMILESCSC(=S)C=C(O)c1ccc(C)cc1
InChIInChI=1S/C11H12OS2/c1-8-3-5-9(6-4-8)10(12)7-11(13)14-2/h3-7,12H,1-2H3
InChIKeyVNMOFLGRAVMQKM-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.58
Rot. Bonds2

About methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate

methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate (PubChem CID 137224917) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate
PubChem CID137224917
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Namemethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate
SMILESCSC(=S)C=C(O)c1ccc(C)cc1
InChIInChI=1S/C11H12OS2/c1-8-3-5-9(6-4-8)10(12)7-11(13)14-2/h3-7,12H,1-2H3
InChIKeyVNMOFLGRAVMQKM-UHFFFAOYSA-N
XLogP3.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-(4-methylphenyl)prop-1-en-1-ol
CID 67275749
4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione
CID 884327
1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
CID 67503108
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
methyl (Z)-3-(4-hydroxyphenyl)-3-methoxyprop-2-enedithioate
CID 137274541
(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one
CID 122386644
methyl tris(4-methylphenyl)stannylmethanedithioate
CID 71402814
1-[2-[2,2-bis(4-methylphenyl)ethenylsulfanyl]-1-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 175983739
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 134891951
(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
methyl 4-phenylbenzenecarbodithioate
CID 14982602
N-ethenyl-4-methylbenzenecarbothioamide
CID 143068941

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate?
The IUPAC name of methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate (CID 137224917) is methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate.
What is the SMILES notation for methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate?
The canonical SMILES for methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate is CSC(=S)C=C(O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate?
The InChIKey is VNMOFLGRAVMQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS2/c1-8-3-5-9(6-4-8)10(12)7-11(13)14-2/h3-7,12H,1-2H3.
What are the key properties of methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate?
methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate has a molecular weight of 224.35 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate is sourced from PubChem (CID 137224917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).