3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid

C17H16O3S — CID 76908806

IUPAC3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(SCc2ccccc2C=CC(=O)O)cc1
InChIInChI=1S/C17H16O3S/c1-20-15-7-9-16(10-8-15)21-12-14-5-3-2-4-13(14)6-11-17(18)19/h2-11H,12H2,1H3,(H,18,19)
InChIKeyVWXOIRLILVOCCF-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.09
Rot. Bonds6

About 3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid

3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 76908806) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID76908806
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(SCc2ccccc2C=CC(=O)O)cc1
InChIInChI=1S/C17H16O3S/c1-20-15-7-9-16(10-8-15)21-12-14-5-3-2-4-13(14)6-11-17(18)19/h2-11H,12H2,1H3,(H,18,19)
InChIKeyVWXOIRLILVOCCF-UHFFFAOYSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908996
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919013
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
(E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid
CID 114231866
3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065394
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]prop-2-enoic acid
CID 177483326
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 76908806) is 3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid is COc1ccc(SCc2ccccc2C=CC(=O)O)cc1.
What is the InChIKey of 3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is VWXOIRLILVOCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-20-15-7-9-16(10-8-15)21-12-14-5-3-2-4-13(14)6-11-17(18)19/h2-11H,12H2,1H3,(H,18,19).
What are the key properties of 3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 300.38 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).