methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate

C12H16O4S — CID 170820445

IUPACmethyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(O)C(O)CS)c1
InChIInChI=1S/C12H16O4S/c1-16-11(14)6-8-3-2-4-9(5-8)12(15)10(13)7-17/h2-5,10,12-13,15,17H,6-7H2,1H3
InChIKeyUZJRVUPFKMYSGE-UHFFFAOYSA-N
MW256.32 g/mol
LogP0.73
Rot. Bonds5

About methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate

methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate (PubChem CID 170820445) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
PubChem CID170820445
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namemethyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(O)C(O)CS)c1
InChIInChI=1S/C12H16O4S/c1-16-11(14)6-8-3-2-4-9(5-8)12(15)10(13)7-17/h2-5,10,12-13,15,17H,6-7H2,1H3
InChIKeyUZJRVUPFKMYSGE-UHFFFAOYSA-N
XLogP0.73
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 ≤ 50.73
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

methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
CID 171899743
methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
CID 171880034
methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170820164
methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171895535
methyl 2-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]phenyl]acetate
CID 170834742
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811
ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate
CID 171897723
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820737
N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
CID 171882570
methyl 2-(3-propylphenyl)acetate
CID 89333992
ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171897327

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate (CID 170820445) is methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate is COC(=O)Cc1cccc(C(O)C(O)CS)c1.
What is the InChIKey of methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate?
The InChIKey is UZJRVUPFKMYSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-16-11(14)6-8-3-2-4-9(5-8)12(15)10(13)7-17/h2-5,10,12-13,15,17H,6-7H2,1H3.
What are the key properties of methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate?
methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate has a molecular weight of 256.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate is sourced from PubChem (CID 170820445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).