3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane

C12H26N2O3S — CID 150600859

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane
SMILESCCOS(CCCC1=NCCN1)(OCC)OCC
InChIInChI=1S/C12H26N2O3S/c1-4-15-18(16-5-2,17-6-3)11-7-8-12-13-9-10-14-12/h4-11H2,1-3H3,(H,13,14)
InChIKeyIRVQMTWWQRJUBX-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.43
Rot. Bonds10

About 3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane

3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane (PubChem CID 150600859) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane
PubChem CID150600859
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane
SMILESCCOS(CCCC1=NCCN1)(OCC)OCC
InChIInChI=1S/C12H26N2O3S/c1-4-15-18(16-5-2,17-6-3)11-7-8-12-13-9-10-14-12/h4-11H2,1-3H3,(H,13,14)
InChIKeyIRVQMTWWQRJUBX-UHFFFAOYSA-N
XLogP2.43
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane (CID 150600859) is 3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane is CCOS(CCCC1=NCCN1)(OCC)OCC.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane?
The InChIKey is IRVQMTWWQRJUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-4-15-18(16-5-2,17-6-3)11-7-8-12-13-9-10-14-12/h4-11H2,1-3H3,(H,13,14).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane?
3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane has a molecular weight of 278.42 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-yl)propyl-triethoxy-λ4-sulfane is sourced from PubChem (CID 150600859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).