2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate

C6H14N2OS2 — CID 175075116

IUPAC2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate
SMILESCC(CSS)C1=NCCN1.O
InChIInChI=1S/C6H12N2S2.H2O/c1-5(4-10-9)6-7-2-3-8-6;/h5,9H,2-4H2,1H3,(H,7,8);1H2
InChIKeyOXJAVJPFEAWTRF-UHFFFAOYSA-N
MW194.32 g/mol
LogP0.38
Rot. Bonds3

About 2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate

2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate (PubChem CID 175075116) has the molecular formula C6H14N2OS2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate.

Molecular Properties

Compound Name2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate
PubChem CID175075116
Molecular FormulaC6H14N2OS2
Molecular Weight194.32 g/mol
Exact Mass194.05
IUPAC Name2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate
SMILESCC(CSS)C1=NCCN1.O
InChIInChI=1S/C6H12N2S2.H2O/c1-5(4-10-9)6-7-2-3-8-6;/h5,9H,2-4H2,1H3,(H,7,8);1H2
InChIKeyOXJAVJPFEAWTRF-UHFFFAOYSA-N
XLogP0.38
TPSA55.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate?
The IUPAC name of 2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate (CID 175075116) is 2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate.
What is the SMILES notation for 2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate?
The canonical SMILES for 2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate is CC(CSS)C1=NCCN1.O.
What is the InChIKey of 2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate?
The InChIKey is OXJAVJPFEAWTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S2.H2O/c1-5(4-10-9)6-7-2-3-8-6;/h5,9H,2-4H2,1H3,(H,7,8);1H2.
What are the key properties of 2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate?
2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate has a molecular weight of 194.32 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(disulfanyl)propan-2-yl]-4,5-dihydro-1H-imidazole;hydrate is sourced from PubChem (CID 175075116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).