3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride

C6H10ClN2O2S- — CID 5351823

IUPAC3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride
SMILESO=C(O)CCSC1=NCCN1.[Cl-]
InChIInChI=1S/C6H10N2O2S.ClH/c9-5(10)1-4-11-6-7-2-3-8-6;/h1-4H2,(H,7,8)(H,9,10);1H/p-1
InChIKeyPVMYWLRMWNDTSM-UHFFFAOYSA-M
MW209.68 g/mol
LogP-2.84
Rot. Bonds3

About 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride

3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride (PubChem CID 5351823) has the molecular formula C6H10ClN2O2S- and a molecular weight of 209.68 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride
PubChem CID5351823
Molecular FormulaC6H10ClN2O2S-
Molecular Weight209.68 g/mol
Exact Mass209.02
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride
SMILESO=C(O)CCSC1=NCCN1.[Cl-]
InChIInChI=1S/C6H10N2O2S.ClH/c9-5(10)1-4-11-6-7-2-3-8-6;/h1-4H2,(H,7,8)(H,9,10);1H/p-1
InChIKeyPVMYWLRMWNDTSM-UHFFFAOYSA-M
XLogP-2.84
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 5-2.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride (CID 5351823) is 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride is O=C(O)CCSC1=NCCN1.[Cl-].
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride?
The InChIKey is PVMYWLRMWNDTSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10N2O2S.ClH/c9-5(10)1-4-11-6-7-2-3-8-6;/h1-4H2,(H,7,8)(H,9,10);1H/p-1.
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride?
3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride has a molecular weight of 209.68 g/mol, XLogP of -2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride is sourced from PubChem (CID 5351823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).