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

C17H16O2S — CID 76908996

IUPAC3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(SCc2ccccc2C=CC(=O)O)cc1
InChIInChI=1S/C17H16O2S/c1-13-6-9-16(10-7-13)20-12-15-5-3-2-4-14(15)8-11-17(18)19/h2-11H,12H2,1H3,(H,18,19)
InChIKeyQELIQPKFVGQEKC-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.39
Rot. Bonds5

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

3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 76908996) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID76908996
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(SCc2ccccc2C=CC(=O)O)cc1
InChIInChI=1S/C17H16O2S/c1-13-6-9-16(10-7-13)20-12-15-5-3-2-4-14(15)8-11-17(18)19/h2-11H,12H2,1H3,(H,18,19)
InChIKeyQELIQPKFVGQEKC-UHFFFAOYSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908806
(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
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
3-[5-[(4-methylphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919010
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
(E)-3-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82423214
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973
3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908529

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 76908996) is 3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid is Cc1ccc(SCc2ccccc2C=CC(=O)O)cc1.
What is the InChIKey of 3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is QELIQPKFVGQEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c1-13-6-9-16(10-7-13)20-12-15-5-3-2-4-14(15)8-11-17(18)19/h2-11H,12H2,1H3,(H,18,19).
What are the key properties of 3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 284.38 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).