2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride

C5H8ClN2O2S- — CID 5351807

IUPAC2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride
SMILESO=C(O)CSC1=NCCN1.[Cl-]
InChIInChI=1S/C5H8N2O2S.ClH/c8-4(9)3-10-5-6-1-2-7-5;/h1-3H2,(H,6,7)(H,8,9);1H/p-1
InChIKeyIBXKMJZFVHYXRS-UHFFFAOYSA-M
MW195.65 g/mol
LogP-3.23
Rot. Bonds2

About 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride

2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride (PubChem CID 5351807) has the molecular formula C5H8ClN2O2S- and a molecular weight of 195.65 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride
PubChem CID5351807
Molecular FormulaC5H8ClN2O2S-
Molecular Weight195.65 g/mol
Exact Mass195.00
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride
SMILESO=C(O)CSC1=NCCN1.[Cl-]
InChIInChI=1S/C5H8N2O2S.ClH/c8-4(9)3-10-5-6-1-2-7-5;/h1-3H2,(H,6,7)(H,8,9);1H/p-1
InChIKeyIBXKMJZFVHYXRS-UHFFFAOYSA-M
XLogP-3.23
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 5-3.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride (CID 5351807) is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride is O=C(O)CSC1=NCCN1.[Cl-].
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride?
The InChIKey is IBXKMJZFVHYXRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8N2O2S.ClH/c8-4(9)3-10-5-6-1-2-7-5;/h1-3H2,(H,6,7)(H,8,9);1H/p-1.
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride?
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride has a molecular weight of 195.65 g/mol, XLogP of -3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid chloride is sourced from PubChem (CID 5351807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).