ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate

C12H16O4S — CID 170821025

IUPACethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
SMILESCCOC(=O)c1ccc(C(O)C(O)CS)cc1
InChIInChI=1S/C12H16O4S/c1-2-16-12(15)9-5-3-8(4-6-9)11(14)10(13)7-17/h3-6,10-11,13-14,17H,2,7H2,1H3
InChIKeyJTPHAMRJNGYWHL-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.19
Rot. Bonds5

About ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate

ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate (PubChem CID 170821025) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
PubChem CID170821025
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nameethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
SMILESCCOC(=O)c1ccc(C(O)C(O)CS)cc1
InChIInChI=1S/C12H16O4S/c1-2-16-12(15)9-5-3-8(4-6-9)11(14)10(13)7-17/h3-6,10-11,13-14,17H,2,7H2,1H3
InChIKeyJTPHAMRJNGYWHL-UHFFFAOYSA-N
XLogP1.19
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820737
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate
CID 170821085
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-(1-hydroxybutyl)benzoate
CID 67981039
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
ethyl 4-aminobenzoate
CID 2337
ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate
CID 170820894
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-(1-bromopropyl)benzoate
CID 145000592
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate?
The IUPAC name of ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate (CID 170821025) is ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate.
What is the SMILES notation for ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate?
The canonical SMILES for ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate is CCOC(=O)c1ccc(C(O)C(O)CS)cc1.
What is the InChIKey of ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate?
The InChIKey is JTPHAMRJNGYWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-2-16-12(15)9-5-3-8(4-6-9)11(14)10(13)7-17/h3-6,10-11,13-14,17H,2,7H2,1H3.
What are the key properties of ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate?
ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate has a molecular weight of 256.32 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate is sourced from PubChem (CID 170821025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).