2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol

C7H12O3S — CID 134887497

IUPAC2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol
SMILESC[C@H]1C=C[C@H](CCO)S1(=O)=O
InChIInChI=1S/C7H12O3S/c1-6-2-3-7(4-5-8)11(6,9)10/h2-3,6-8H,4-5H2,1H3/t6-,7+/m0/s1
InChIKeyJIRMWXWLBIQFOA-NKWVEPMBSA-N
MW176.24 g/mol
LogP0.11
Rot. Bonds2

About 2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol

2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol (PubChem CID 134887497) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol
PubChem CID134887497
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol
SMILESC[C@H]1C=C[C@H](CCO)S1(=O)=O
InChIInChI=1S/C7H12O3S/c1-6-2-3-7(4-5-8)11(6,9)10/h2-3,6-8H,4-5H2,1H3/t6-,7+/m0/s1
InChIKeyJIRMWXWLBIQFOA-NKWVEPMBSA-N
XLogP0.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol?
The IUPAC name of 2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol (CID 134887497) is 2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol.
What is the SMILES notation for 2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol?
The canonical SMILES for 2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol is C[C@H]1C=C[C@H](CCO)S1(=O)=O.
What is the InChIKey of 2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol?
The InChIKey is JIRMWXWLBIQFOA-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6-2-3-7(4-5-8)11(6,9)10/h2-3,6-8H,4-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of 2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol?
2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol has a molecular weight of 176.24 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-5-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]ethanol is sourced from PubChem (CID 134887497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).