S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate

C10H16N2O3S2 — CID 171875326

IUPACS-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1sc(N)nc1C
InChIInChI=1S/C10H16N2O3S2/c1-5-9(17-10(11)12-5)8(15)7(14)3-4-16-6(2)13/h7-8,14-15H,3-4H2,1-2H3,(H2,11,12)
InChIKeyRMSOGMIADBHJNM-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.10
Rot. Bonds5

About S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875326) has the molecular formula C10H16N2O3S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875326
Molecular FormulaC10H16N2O3S2
Molecular Weight276.38 g/mol
Exact Mass276.06
IUPAC NameS-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1sc(N)nc1C
InChIInChI=1S/C10H16N2O3S2/c1-5-9(17-10(11)12-5)8(15)7(14)3-4-16-6(2)13/h7-8,14-15H,3-4H2,1-2H3,(H2,11,12)
InChIKeyRMSOGMIADBHJNM-UHFFFAOYSA-N
XLogP1.10
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate (CID 171875326) is S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1sc(N)nc1C.
What is the InChIKey of S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is RMSOGMIADBHJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S2/c1-5-9(17-10(11)12-5)8(15)7(14)3-4-16-6(2)13/h7-8,14-15H,3-4H2,1-2H3,(H2,11,12).
What are the key properties of S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 276.38 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).