3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid

C14H18O3S — CID 77112394

IUPAC3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESCC(CCO)SCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H18O3S/c1-11(7-8-15)18-10-13-4-2-3-12(9-13)5-6-14(16)17/h2-6,9,11,15H,7-8,10H2,1H3,(H,16,17)
InChIKeyHKQVMXYSTDWAOX-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.79
Rot. Bonds7

About 3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid

3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid (PubChem CID 77112394) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
PubChem CID77112394
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESCC(CCO)SCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H18O3S/c1-11(7-8-15)18-10-13-4-2-3-12(9-13)5-6-14(16)17/h2-6,9,11,15H,7-8,10H2,1H3,(H,16,17)
InChIKeyHKQVMXYSTDWAOX-UHFFFAOYSA-N
XLogP2.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695
(E)-3-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54994969
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
(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
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid (CID 77112394) is 3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid is CC(CCO)SCc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is HKQVMXYSTDWAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11(7-8-15)18-10-13-4-2-3-12(9-13)5-6-14(16)17/h2-6,9,11,15H,7-8,10H2,1H3,(H,16,17).
What are the key properties of 3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 266.36 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77112394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).