methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate

C11H14O4S — CID 170820164

IUPACmethyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
SMILESCOC(=O)c1cccc(C(O)C(O)CS)c1
InChIInChI=1S/C11H14O4S/c1-15-11(14)8-4-2-3-7(5-8)10(13)9(12)6-16/h2-5,9-10,12-13,16H,6H2,1H3
InChIKeyUYLCLIAITDQCTN-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.80
Rot. Bonds4

About methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate

methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate (PubChem CID 170820164) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
PubChem CID170820164
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Namemethyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
SMILESCOC(=O)c1cccc(C(O)C(O)CS)c1
InChIInChI=1S/C11H14O4S/c1-15-11(14)8-4-2-3-7(5-8)10(13)9(12)6-16/h2-5,9-10,12-13,16H,6H2,1H3
InChIKeyUYLCLIAITDQCTN-UHFFFAOYSA-N
XLogP0.80
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.80
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 3-(1,2,3-trihydroxypropyl)benzoate
CID 170818132
methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820445
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride
CID 171270789
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate
CID 171270832
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate?
The IUPAC name of methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate (CID 170820164) is methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate.
What is the SMILES notation for methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate?
The canonical SMILES for methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate is COC(=O)c1cccc(C(O)C(O)CS)c1.
What is the InChIKey of methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate?
The InChIKey is UYLCLIAITDQCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-15-11(14)8-4-2-3-7(5-8)10(13)9(12)6-16/h2-5,9-10,12-13,16H,6H2,1H3.
What are the key properties of methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate?
methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate has a molecular weight of 242.30 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate is sourced from PubChem (CID 170820164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).