phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate

C22H18O2S — CID 67087303

IUPACphenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate
SMILESC=C(C(=O)Oc1ccccc1)c1cccc(SCc2ccccc2)c1
InChIInChI=1S/C22H18O2S/c1-17(22(23)24-20-12-6-3-7-13-20)19-11-8-14-21(15-19)25-16-18-9-4-2-5-10-18/h2-15H,1,16H2
InChIKeyRXOBTSLUSMUPSE-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.60
Rot. Bonds6

About phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate

phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate (PubChem CID 67087303) has the molecular formula C22H18O2S and a molecular weight of 346.45 g/mol. Its IUPAC name is phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Namephenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate
PubChem CID67087303
Molecular FormulaC22H18O2S
Molecular Weight346.45 g/mol
Exact Mass346.10
IUPAC Namephenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate
SMILESC=C(C(=O)Oc1ccccc1)c1cccc(SCc2ccccc2)c1
InChIInChI=1S/C22H18O2S/c1-17(22(23)24-20-12-6-3-7-13-20)19-11-8-14-21(15-19)25-16-18-9-4-2-5-10-18/h2-15H,1,16H2
InChIKeyRXOBTSLUSMUPSE-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-[3-(2-hydroxyethyl)phenyl]prop-2-enoate
CID 174718415
3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid
CID 142913600
(3-benzylsulfanylphenoxy)boronic acid
CID 142685074
3-[(4-iodophenyl)methylsulfanyl]benzoic acid
CID 65498974
(4-benzylsulfanylphenyl) acetate
CID 18982368
3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 105402276
ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
CID 69253409
tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate
CID 175833419
4-[(3-methoxyphenyl)sulfanylmethyl]-N-phenylbenzamide
CID 35042620
methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
CID 121005395
phenyl 2-phenoxyprop-2-enoate
CID 141223374
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate?
The IUPAC name of phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate (CID 67087303) is phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate is C=C(C(=O)Oc1ccccc1)c1cccc(SCc2ccccc2)c1.
What is the InChIKey of phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate?
The InChIKey is RXOBTSLUSMUPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2S/c1-17(22(23)24-20-12-6-3-7-13-20)19-11-8-14-21(15-19)25-16-18-9-4-2-5-10-18/h2-15H,1,16H2.
What are the key properties of phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate?
phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate has a molecular weight of 346.45 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 67087303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).