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

C11H16N2O2S2 — CID 80612664

IUPAC2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CC1CCCCS1
InChIInChI=1S/C11H16N2O2S2/c14-10(15)8-17-11-12-4-5-13(11)7-9-3-1-2-6-16-9/h4-5,9H,1-3,6-8H2,(H,14,15)
InChIKeySGRNWGBBTMOSSW-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.35
Rot. Bonds5

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

2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 80612664) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID80612664
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CC1CCCCS1
InChIInChI=1S/C11H16N2O2S2/c14-10(15)8-17-11-12-4-5-13(11)7-9-3-1-2-6-16-9/h4-5,9H,1-3,6-8H2,(H,14,15)
InChIKeySGRNWGBBTMOSSW-UHFFFAOYSA-N
XLogP2.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid (CID 80612664) is 2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1CC1CCCCS1.
What is the InChIKey of 2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is SGRNWGBBTMOSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c14-10(15)8-17-11-12-4-5-13(11)7-9-3-1-2-6-16-9/h4-5,9H,1-3,6-8H2,(H,14,15).
What are the key properties of 2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 272.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thian-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 80612664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).