(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid

C13H16O2S — CID 109375695

IUPAC(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESCC(C)SCc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H16O2S/c1-10(2)16-9-12-5-3-4-11(8-12)6-7-13(14)15/h3-8,10H,9H2,1-2H3,(H,14,15)/b7-6+
InChIKeyXXAUNNAGWRFDPI-VOTSOKGWSA-N
MW236.34 g/mol
LogP3.43
Rot. Bonds5

About (E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid

(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid (PubChem CID 109375695) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
PubChem CID109375695
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESCC(C)SCc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H16O2S/c1-10(2)16-9-12-5-3-4-11(8-12)6-7-13(14)15/h3-8,10H,9H2,1-2H3,(H,14,15)/b7-6+
InChIKeyXXAUNNAGWRFDPI-VOTSOKGWSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.43
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-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77112394
(E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233225
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908900
(E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 115383362
3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912093
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid (CID 109375695) is (E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid is CC(C)SCc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is XXAUNNAGWRFDPI-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H16O2S/c1-10(2)16-9-12-5-3-4-11(8-12)6-7-13(14)15/h3-8,10H,9H2,1-2H3,(H,14,15)/b7-6+.
What are the key properties of (E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 236.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).