S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate

C12H16O4S2 — CID 171875497

IUPACS-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(C(C)=O)s1
InChIInChI=1S/C12H16O4S2/c1-7(13)10-3-4-11(18-10)12(16)9(15)5-6-17-8(2)14/h3-4,9,12,15-16H,5-6H2,1-2H3
InChIKeyROWMBGMYSYFTML-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.01
Rot. Bonds6

About S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875497) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875497
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC NameS-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(C(C)=O)s1
InChIInChI=1S/C12H16O4S2/c1-7(13)10-3-4-11(18-10)12(16)9(15)5-6-17-8(2)14/h3-4,9,12,15-16H,5-6H2,1-2H3
InChIKeyROWMBGMYSYFTML-UHFFFAOYSA-N
XLogP2.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.01
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

S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170823290
methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate
CID 171882905
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876371
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid
CID 171889802
S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876112
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507

Frequently Asked Questions

What is the IUPAC name of S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate (CID 171875497) is S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(C(C)=O)s1.
What is the InChIKey of S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is ROWMBGMYSYFTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-7(13)10-3-4-11(18-10)12(16)9(15)5-6-17-8(2)14/h3-4,9,12,15-16H,5-6H2,1-2H3.
What are the key properties of S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 288.39 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).