1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one

C9H10N4OS2 — CID 18938658

IUPAC1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one
SMILESO=C(CSc1ncc[nH]1)CSc1ncc[nH]1
InChIInChI=1S/C9H10N4OS2/c14-7(5-15-8-10-1-2-11-8)6-16-9-12-3-4-13-9/h1-4H,5-6H2,(H,10,11)(H,12,13)
InChIKeyRBNPQHWXZVDGLX-UHFFFAOYSA-N
MW254.34 g/mol
LogP1.59
Rot. Bonds6

About 1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one

1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one (PubChem CID 18938658) has the molecular formula C9H10N4OS2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one
PubChem CID18938658
Molecular FormulaC9H10N4OS2
Molecular Weight254.34 g/mol
Exact Mass254.03
IUPAC Name1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one
SMILESO=C(CSc1ncc[nH]1)CSc1ncc[nH]1
InChIInChI=1S/C9H10N4OS2/c14-7(5-15-8-10-1-2-11-8)6-16-9-12-3-4-13-9/h1-4H,5-6H2,(H,10,11)(H,12,13)
InChIKeyRBNPQHWXZVDGLX-UHFFFAOYSA-N
XLogP1.59
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one?
The IUPAC name of 1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one (CID 18938658) is 1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one.
What is the SMILES notation for 1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one?
The canonical SMILES for 1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one is O=C(CSc1ncc[nH]1)CSc1ncc[nH]1.
What is the InChIKey of 1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one?
The InChIKey is RBNPQHWXZVDGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS2/c14-7(5-15-8-10-1-2-11-8)6-16-9-12-3-4-13-9/h1-4H,5-6H2,(H,10,11)(H,12,13).
What are the key properties of 1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one?
1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one has a molecular weight of 254.34 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1H-imidazol-2-ylsulfanyl)propan-2-one is sourced from PubChem (CID 18938658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).