S-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate

C10H14O3S2 — CID 170823289

IUPACS-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(C)cs1
InChIInChI=1S/C10H14O3S2/c1-6-3-9(15-4-6)10(13)8(12)5-14-7(2)11/h3-4,8,10,12-13H,5H2,1-2H3
InChIKeySHEQZMGNHAUIOW-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.73
Rot. Bonds4

About S-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate (PubChem CID 170823289) has the molecular formula C10H14O3S2 and a molecular weight of 246.35 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate
PubChem CID170823289
Molecular FormulaC10H14O3S2
Molecular Weight246.35 g/mol
Exact Mass246.04
IUPAC NameS-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(C)cs1
InChIInChI=1S/C10H14O3S2/c1-6-3-9(15-4-6)10(13)8(12)5-14-7(2)11/h3-4,8,10,12-13H,5H2,1-2H3
InChIKeySHEQZMGNHAUIOW-UHFFFAOYSA-N
XLogP1.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate (CID 170823289) is S-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(C)cs1.
What is the InChIKey of S-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate?
The InChIKey is SHEQZMGNHAUIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S2/c1-6-3-9(15-4-6)10(13)8(12)5-14-7(2)11/h3-4,8,10,12-13H,5H2,1-2H3.
What are the key properties of S-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate has a molecular weight of 246.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(4-methylthiophen-2-yl)propyl] ethanethioate is sourced from PubChem (CID 170823289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).