methyl 2-methylprop-2-enoate;phenylsulfanylbenzene

C17H18O2S — CID 174614138

IUPACmethyl 2-methylprop-2-enoate;phenylsulfanylbenzene
SMILESC=C(C)C(=O)OC.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C5H8O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4(2)5(6)7-3/h1-10H;1H2,2-3H3
InChIKeyLFVKAQAMFNKEPU-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.57
Rot. Bonds3

About methyl 2-methylprop-2-enoate;phenylsulfanylbenzene

methyl 2-methylprop-2-enoate;phenylsulfanylbenzene (PubChem CID 174614138) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;phenylsulfanylbenzene.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;phenylsulfanylbenzene
PubChem CID174614138
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Namemethyl 2-methylprop-2-enoate;phenylsulfanylbenzene
SMILESC=C(C)C(=O)OC.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C5H8O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4(2)5(6)7-3/h1-10H;1H2,2-3H3
InChIKeyLFVKAQAMFNKEPU-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;methane;bis(methyl 2-methylprop-2-enoate)
CID 174531928
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554
methyl 2-methylprop-2-enoate;pentacene
CID 159710658
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459
benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 159846921
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methoxymethane;phenylsulfanylbenzene
CID 175087336
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;phosphane
CID 158704529

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;phenylsulfanylbenzene?
The IUPAC name of methyl 2-methylprop-2-enoate;phenylsulfanylbenzene (CID 174614138) is methyl 2-methylprop-2-enoate;phenylsulfanylbenzene.
What is the SMILES notation for methyl 2-methylprop-2-enoate;phenylsulfanylbenzene?
The canonical SMILES for methyl 2-methylprop-2-enoate;phenylsulfanylbenzene is C=C(C)C(=O)OC.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of methyl 2-methylprop-2-enoate;phenylsulfanylbenzene?
The InChIKey is LFVKAQAMFNKEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C5H8O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4(2)5(6)7-3/h1-10H;1H2,2-3H3.
What are the key properties of methyl 2-methylprop-2-enoate;phenylsulfanylbenzene?
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene has a molecular weight of 286.40 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;phenylsulfanylbenzene is sourced from PubChem (CID 174614138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).