(1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate

C19H20O2S — CID 139663621

IUPAC(1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H20O2S/c1-15(2)18(20)21-19(3,14-16-10-6-4-7-11-16)22-17-12-8-5-9-13-17/h4-13H,1,14H2,2-3H3
InChIKeyCXHWUVQHGOLGLE-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.86
Rot. Bonds6

About (1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate

(1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate (PubChem CID 139663621) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is (1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate
PubChem CID139663621
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name(1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H20O2S/c1-15(2)18(20)21-19(3,14-16-10-6-4-7-11-16)22-17-12-8-5-9-13-17/h4-13H,1,14H2,2-3H3
InChIKeyCXHWUVQHGOLGLE-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-1,3-diphenylpropan-2-yl) 2-methylprop-2-enoate
CID 175308811
[1-(4-hydroxyphenyl)-2-phenylpropan-2-yl] 2-methylprop-2-enoate
CID 145284155
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene
CID 174614138
[1-hydroxy-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate;phthalic acid
CID 174415420
(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid
CID 132551082
2-phenylpropan-2-yl 2-methylprop-2-enoate;trimethylsilylmethyl 2-methylprop-2-enoate
CID 86753510
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
(3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate
CID 68660324
[2-[2-(2-methylprop-2-enoyloxy)-2,2-diphenylethoxy]-1,1-diphenylethyl] 2-methylprop-2-enoate
CID 174279576

Frequently Asked Questions

What is the IUPAC name of (1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate (CID 139663621) is (1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of (1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate?
The InChIKey is CXHWUVQHGOLGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S/c1-15(2)18(20)21-19(3,14-16-10-6-4-7-11-16)22-17-12-8-5-9-13-17/h4-13H,1,14H2,2-3H3.
What are the key properties of (1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate?
(1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate has a molecular weight of 312.43 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-2-phenylsulfanylpropan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 139663621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).