methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate

C14H17BrO5S — CID 171877032

IUPACmethyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CCSC(C)=O)c(Br)c1
InChIInChI=1S/C14H17BrO5S/c1-8(16)21-6-5-12(17)13(18)10-4-3-9(7-11(10)15)14(19)20-2/h3-4,7,12-13,17-18H,5-6H2,1-2H3
InChIKeyXKDXFZNASWXTHQ-UHFFFAOYSA-N
MW377.26 g/mol
LogP2.30
Rot. Bonds6

About methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate

methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate (PubChem CID 171877032) has the molecular formula C14H17BrO5S and a molecular weight of 377.26 g/mol. Its IUPAC name is methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate
PubChem CID171877032
Molecular FormulaC14H17BrO5S
Molecular Weight377.26 g/mol
Exact Mass376.00
IUPAC Namemethyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CCSC(C)=O)c(Br)c1
InChIInChI=1S/C14H17BrO5S/c1-8(16)21-6-5-12(17)13(18)10-4-3-9(7-11(10)15)14(19)20-2/h3-4,7,12-13,17-18H,5-6H2,1-2H3
InChIKeyXKDXFZNASWXTHQ-UHFFFAOYSA-N
XLogP2.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-aminobenzoate
CID 171876560
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171876567
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171876346
S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954
methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
CID 171893160
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate
CID 171875846
methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate
CID 171876456
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171877001
S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876371

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate?
The IUPAC name of methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate (CID 171877032) is methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate.
What is the SMILES notation for methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate?
The canonical SMILES for methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate is COC(=O)c1ccc(C(O)C(O)CCSC(C)=O)c(Br)c1.
What is the InChIKey of methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate?
The InChIKey is XKDXFZNASWXTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5S/c1-8(16)21-6-5-12(17)13(18)10-4-3-9(7-11(10)15)14(19)20-2/h3-4,7,12-13,17-18H,5-6H2,1-2H3.
What are the key properties of methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate?
methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate has a molecular weight of 377.26 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate is sourced from PubChem (CID 171877032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).