2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole

C7H12N2S2 — CID 86310815

IUPAC2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole
SMILESCC[C@H](C)SSc1ncc[nH]1
InChIInChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)/t6-/m0/s1
InChIKeyBPBPYQWMFCTCNG-LURJTMIESA-N
MW188.32 g/mol
LogP2.95
Rot. Bonds4

About 2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole

2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole (PubChem CID 86310815) has the molecular formula C7H12N2S2 and a molecular weight of 188.32 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole
PubChem CID86310815
Molecular FormulaC7H12N2S2
Molecular Weight188.32 g/mol
Exact Mass188.04
IUPAC Name2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole
SMILESCC[C@H](C)SSc1ncc[nH]1
InChIInChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)/t6-/m0/s1
InChIKeyBPBPYQWMFCTCNG-LURJTMIESA-N
XLogP2.95
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole?
The IUPAC name of 2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole (CID 86310815) is 2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole?
The canonical SMILES for 2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole is CC[C@H](C)SSc1ncc[nH]1.
What is the InChIKey of 2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole?
The InChIKey is BPBPYQWMFCTCNG-LURJTMIESA-N. The full InChI is InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)/t6-/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole?
2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole has a molecular weight of 188.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole is sourced from PubChem (CID 86310815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).