2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid

C7H10O3S — CID 174451524

IUPAC2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid
SMILESO=C(O)CC1=C(O)CCSC1
InChIInChI=1S/C7H10O3S/c8-6-1-2-11-4-5(6)3-7(9)10/h8H,1-4H2,(H,9,10)
InChIKeyBJZPZURKRKSWMS-UHFFFAOYSA-N
MW174.22 g/mol
LogP1.41
Rot. Bonds2

About 2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid

2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid (PubChem CID 174451524) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is 2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid
PubChem CID174451524
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid
SMILESO=C(O)CC1=C(O)CCSC1
InChIInChI=1S/C7H10O3S/c8-6-1-2-11-4-5(6)3-7(9)10/h8H,1-4H2,(H,9,10)
InChIKeyBJZPZURKRKSWMS-UHFFFAOYSA-N
XLogP1.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid?
The IUPAC name of 2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid (CID 174451524) is 2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid.
What is the SMILES notation for 2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid?
The canonical SMILES for 2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid is O=C(O)CC1=C(O)CCSC1.
What is the InChIKey of 2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid?
The InChIKey is BJZPZURKRKSWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c8-6-1-2-11-4-5(6)3-7(9)10/h8H,1-4H2,(H,9,10).
What are the key properties of 2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid?
2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid has a molecular weight of 174.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,6-dihydro-2H-thiopyran-5-yl)acetic acid is sourced from PubChem (CID 174451524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).