(E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid

C25H24O2S — CID 101104440

IUPAC(E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1Cc1cccc(CSCCc2ccccc2)c1
InChIInChI=1S/C25H24O2S/c26-25(27)14-13-23-11-4-5-12-24(23)18-21-9-6-10-22(17-21)19-28-16-15-20-7-2-1-3-8-20/h1-14,17H,15-16,18-19H2,(H,26,27)/b14-13+
InChIKeyDWQCKKUPVYFGTE-BUHFOSPRSA-N
MW388.53 g/mol
LogP5.85
Rot. Bonds9

About (E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid

(E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid (PubChem CID 101104440) has the molecular formula C25H24O2S and a molecular weight of 388.53 g/mol. Its IUPAC name is (E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid
PubChem CID101104440
Molecular FormulaC25H24O2S
Molecular Weight388.53 g/mol
Exact Mass388.15
IUPAC Name(E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1Cc1cccc(CSCCc2ccccc2)c1
InChIInChI=1S/C25H24O2S/c26-25(27)14-13-23-11-4-5-12-24(23)18-21-9-6-10-22(17-21)19-28-16-15-20-7-2-1-3-8-20/h1-14,17H,15-16,18-19H2,(H,26,27)/b14-13+
InChIKeyDWQCKKUPVYFGTE-BUHFOSPRSA-N
XLogP5.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
(Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]prop-2-enoic acid
CID 177483326
3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid
CID 70229565
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid
CID 114231866
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233225
(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233243
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908996

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid (CID 101104440) is (E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1Cc1cccc(CSCCc2ccccc2)c1.
What is the InChIKey of (E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is DWQCKKUPVYFGTE-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H24O2S/c26-25(27)14-13-23-11-4-5-12-24(23)18-21-9-6-10-22(17-21)19-28-16-15-20-7-2-1-3-8-20/h1-14,17H,15-16,18-19H2,(H,26,27)/b14-13+.
What are the key properties of (E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 388.53 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 101104440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).