S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate

C12H20N2O3S — CID 171875541

IUPACS-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c(C)nn(C)c1C
InChIInChI=1S/C12H20N2O3S/c1-7-11(8(2)14(4)13-7)12(17)10(16)5-6-18-9(3)15/h10,12,16-17H,5-6H2,1-4H3
InChIKeyMFWDWJNIQNCLJW-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.10
Rot. Bonds5

About S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate

S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate (PubChem CID 171875541) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate
PubChem CID171875541
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameS-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c(C)nn(C)c1C
InChIInChI=1S/C12H20N2O3S/c1-7-11(8(2)14(4)13-7)12(17)10(16)5-6-18-9(3)15/h10,12,16-17H,5-6H2,1-4H3
InChIKeyMFWDWJNIQNCLJW-UHFFFAOYSA-N
XLogP1.10
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate (CID 171875541) is S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate is CC(=O)SCCC(O)C(O)c1c(C)nn(C)c1C.
What is the InChIKey of S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate?
The InChIKey is MFWDWJNIQNCLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-7-11(8(2)14(4)13-7)12(17)10(16)5-6-18-9(3)15/h10,12,16-17H,5-6H2,1-4H3.
What are the key properties of S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate?
S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate has a molecular weight of 272.37 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate is sourced from PubChem (CID 171875541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).