methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate

C12H16O4S — CID 171874404

IUPACmethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
SMILESCOC(=O)c1ccccc1C(O)C(O)CCS
InChIInChI=1S/C12H16O4S/c1-16-12(15)9-5-3-2-4-8(9)11(14)10(13)6-7-17/h2-5,10-11,13-14,17H,6-7H2,1H3
InChIKeyMXNLOCFIHIOXJR-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.19
Rot. Bonds5

About methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate

methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate (PubChem CID 171874404) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
PubChem CID171874404
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namemethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
SMILESCOC(=O)c1ccccc1C(O)C(O)CCS
InChIInChI=1S/C12H16O4S/c1-16-12(15)9-5-3-2-4-8(9)11(14)10(13)6-7-17/h2-5,10-11,13-14,17H,6-7H2,1H3
InChIKeyMXNLOCFIHIOXJR-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

1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874044
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate
CID 171874646
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate
CID 171883727
methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride
CID 171270115
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
2-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171882384
methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
CID 171880038
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
N-[4-(2-acetylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883001
methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate
CID 171874724

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate?
The IUPAC name of methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate (CID 171874404) is methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate.
What is the SMILES notation for methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate?
The canonical SMILES for methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate is COC(=O)c1ccccc1C(O)C(O)CCS.
What is the InChIKey of methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate?
The InChIKey is MXNLOCFIHIOXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-16-12(15)9-5-3-2-4-8(9)11(14)10(13)6-7-17/h2-5,10-11,13-14,17H,6-7H2,1H3.
What are the key properties of methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate?
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)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 methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate is sourced from PubChem (CID 171874404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).