methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate

C12H16O6S — CID 171875846

IUPACmethyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CCSC(C)=O)o1
InChIInChI=1S/C12H16O6S/c1-7(13)19-6-5-8(14)11(15)9-3-4-10(18-9)12(16)17-2/h3-4,8,11,14-15H,5-6H2,1-2H3
InChIKeyRFOPIYMIFNAOAG-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.13
Rot. Bonds6

About methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate

methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate (PubChem CID 171875846) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate
PubChem CID171875846
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Namemethyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CCSC(C)=O)o1
InChIInChI=1S/C12H16O6S/c1-7(13)19-6-5-8(14)11(15)9-3-4-10(18-9)12(16)17-2/h3-4,8,11,14-15H,5-6H2,1-2H3
InChIKeyRFOPIYMIFNAOAG-UHFFFAOYSA-N
XLogP1.13
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate
CID 171875809
methyl 3-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-aminobenzoate
CID 171876560
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171876346
methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate
CID 171877032
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate
CID 106947046
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651
methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate
CID 171855884
methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate
CID 171876456

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate (CID 171875846) is methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate is COC(=O)c1ccc(C(O)C(O)CCSC(C)=O)o1.
What is the InChIKey of methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate?
The InChIKey is RFOPIYMIFNAOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-7(13)19-6-5-8(14)11(15)9-3-4-10(18-9)12(16)17-2/h3-4,8,11,14-15H,5-6H2,1-2H3.
What are the key properties of methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate?
methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate has a molecular weight of 288.32 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate is sourced from PubChem (CID 171875846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).