2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid

C7H12O3S2 — CID 87408778

IUPAC2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCC1C=CSCC1
InChIInChI=1S/C7H12O3S2/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1,4,7H,2-3,5-6H2,(H,8,9,10)
InChIKeyAUXFDHXVQJJOKJ-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.53
Rot. Bonds3

About 2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid

2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid (PubChem CID 87408778) has the molecular formula C7H12O3S2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid
PubChem CID87408778
Molecular FormulaC7H12O3S2
Molecular Weight208.30 g/mol
Exact Mass208.02
IUPAC Name2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCC1C=CSCC1
InChIInChI=1S/C7H12O3S2/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1,4,7H,2-3,5-6H2,(H,8,9,10)
InChIKeyAUXFDHXVQJJOKJ-UHFFFAOYSA-N
XLogP1.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid?
The IUPAC name of 2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid (CID 87408778) is 2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid is O=S(=O)(O)CCC1C=CSCC1.
What is the InChIKey of 2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid?
The InChIKey is AUXFDHXVQJJOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S2/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1,4,7H,2-3,5-6H2,(H,8,9,10).
What are the key properties of 2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid?
2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid has a molecular weight of 208.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-thiopyran-4-yl)ethanesulfonic acid is sourced from PubChem (CID 87408778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).