2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid

C10H14N2O4S2 — CID 55039624

IUPAC2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H14N2O4S2/c13-9(14)6-17-10-11-2-3-12(10)5-8-1-4-18(15,16)7-8/h2-3,8H,1,4-7H2,(H,13,14)
InChIKeyCRZBDOXCOHPYCY-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.49
Rot. Bonds5

About 2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 55039624) has the molecular formula C10H14N2O4S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID55039624
Molecular FormulaC10H14N2O4S2
Molecular Weight290.37 g/mol
Exact Mass290.04
IUPAC Name2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H14N2O4S2/c13-9(14)6-17-10-11-2-3-12(10)5-8-1-4-18(15,16)7-8/h2-3,8H,1,4-7H2,(H,13,14)
InChIKeyCRZBDOXCOHPYCY-UHFFFAOYSA-N
XLogP0.49
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 114516191
3-[(2-cyclohexylimidazol-1-yl)methyl]thiolane 1,1-dioxide
CID 56865181
2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 80612664
2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62131091
N-cyclopentyl-1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-amine
CID 106569453
2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 63829418
2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetamide
CID 82559310
2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 29063664
2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 61167069
(3S)-3-[[2-(4,5-dimethylfuran-2-yl)imidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 95550835
2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid
CID 63318633
2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid
CID 61221455

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 55039624) is 2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is CRZBDOXCOHPYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S2/c13-9(14)6-17-10-11-2-3-12(10)5-8-1-4-18(15,16)7-8/h2-3,8H,1,4-7H2,(H,13,14).
What are the key properties of 2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 290.37 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 55039624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).