sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate

C15H12O2S2 — CID 130440777

IUPACsulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Sc2ccccc2)cc1)OS
InChIInChI=1S/C15H12O2S2/c16-15(17-18)11-8-12-6-9-14(10-7-12)19-13-4-2-1-3-5-13/h1-11,18H/b11-8+
InChIKeyTXQQHLHNKXAOGF-DHZHZOJOSA-N
MW288.39 g/mol
LogP4.24
Rot. Bonds4

About sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate

sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate (PubChem CID 130440777) has the molecular formula C15H12O2S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Namesulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
PubChem CID130440777
Molecular FormulaC15H12O2S2
Molecular Weight288.39 g/mol
Exact Mass288.03
IUPAC Namesulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Sc2ccccc2)cc1)OS
InChIInChI=1S/C15H12O2S2/c16-15(17-18)11-8-12-6-9-14(10-7-12)19-13-4-2-1-3-5-13/h1-11,18H/b11-8+
InChIKeyTXQQHLHNKXAOGF-DHZHZOJOSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
carbonic acid;1-phenylsulfanyl-4-prop-1-enylbenzene
CID 162146810
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one
CID 67771777
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716
amino 3-phenylprop-2-enoate
CID 67189797
dimethylamino (E)-3-phenylprop-2-enoate
CID 174325231
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336

Frequently Asked Questions

What is the IUPAC name of sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate?
The IUPAC name of sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate (CID 130440777) is sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate is O=C(/C=C/c1ccc(Sc2ccccc2)cc1)OS.
What is the InChIKey of sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate?
The InChIKey is TXQQHLHNKXAOGF-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H12O2S2/c16-15(17-18)11-8-12-6-9-14(10-7-12)19-13-4-2-1-3-5-13/h1-11,18H/b11-8+.
What are the key properties of sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate?
sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate has a molecular weight of 288.39 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 130440777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).