3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid

C14H18O6S — CID 171875090

IUPAC3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(C(O)C(O)CCS)c1O
InChIInChI=1S/C14H18O6S/c1-20-11-7-8(2-3-12(16)17)6-9(14(11)19)13(18)10(15)4-5-21/h2-3,6-7,10,13,15,18-19,21H,4-5H2,1H3,(H,16,17)
InChIKeyNVQBOFTZBYXBFO-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.21
Rot. Bonds7

About 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid

3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 171875090) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
PubChem CID171875090
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(C(O)C(O)CCS)c1O
InChIInChI=1S/C14H18O6S/c1-20-11-7-8(2-3-12(16)17)6-9(14(11)19)13(18)10(15)4-5-21/h2-3,6-7,10,13,15,18-19,21H,4-5H2,1H3,(H,16,17)
InChIKeyNVQBOFTZBYXBFO-UHFFFAOYSA-N
XLogP1.21
TPSA107.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 171896588
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
CID 69212456
3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170498399
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170500094
4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate
CID 54725791
icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 141227838
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid (CID 171875090) is 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(C(O)C(O)CCS)c1O.
What is the InChIKey of 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is NVQBOFTZBYXBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-20-11-7-8(2-3-12(16)17)6-9(14(11)19)13(18)10(15)4-5-21/h2-3,6-7,10,13,15,18-19,21H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 314.36 g/mol, XLogP of 1.21, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 171875090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).