2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid

C10H14N2O3S — CID 43148498

IUPAC2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CC1CCCO1
InChIInChI=1S/C10H14N2O3S/c13-9(14)7-16-10-11-3-4-12(10)6-8-2-1-5-15-8/h3-4,8H,1-2,5-7H2,(H,13,14)
InChIKeyQVTBRPCYGIBPRS-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.24
Rot. Bonds5

About 2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 43148498) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID43148498
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CC1CCCO1
InChIInChI=1S/C10H14N2O3S/c13-9(14)7-16-10-11-3-4-12(10)6-8-2-1-5-15-8/h3-4,8H,1-2,5-7H2,(H,13,14)
InChIKeyQVTBRPCYGIBPRS-UHFFFAOYSA-N
XLogP1.24
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid (CID 43148498) is 2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1CC1CCCO1.
What is the InChIKey of 2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is QVTBRPCYGIBPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c13-9(14)7-16-10-11-3-4-12(10)6-8-2-1-5-15-8/h3-4,8H,1-2,5-7H2,(H,13,14).
What are the key properties of 2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 242.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43148498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).