difluoromethylsulfanyl butanimidate

C5H9F2NOS — CID 54074239

IUPACdifluoromethylsulfanyl butanimidate
SMILES[H]/N=C(\CCC)OSC(F)F
InChIInChI=1S/C5H9F2NOS/c1-2-3-4(8)9-10-5(6)7/h5,8H,2-3H2,1H3/b8-4+
InChIKeyMIOUTUKTFYFVFJ-XBXARRHUSA-N
MW169.20 g/mol
LogP2.65
Rot. Bonds4

About difluoromethylsulfanyl butanimidate

difluoromethylsulfanyl butanimidate (PubChem CID 54074239) has the molecular formula C5H9F2NOS and a molecular weight of 169.20 g/mol. Its IUPAC name is difluoromethylsulfanyl butanimidate.

Molecular Properties

Compound Namedifluoromethylsulfanyl butanimidate
PubChem CID54074239
Molecular FormulaC5H9F2NOS
Molecular Weight169.20 g/mol
Exact Mass169.04
IUPAC Namedifluoromethylsulfanyl butanimidate
SMILES[H]/N=C(\CCC)OSC(F)F
InChIInChI=1S/C5H9F2NOS/c1-2-3-4(8)9-10-5(6)7/h5,8H,2-3H2,1H3/b8-4+
InChIKeyMIOUTUKTFYFVFJ-XBXARRHUSA-N
XLogP2.65
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dihydroxy butanediimidate
CID 140505055
propan-2-yl octadecanimidate;hydrochloride
CID 86164447
3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate
CID 87637751
dimethylamino propanimidate
CID 102398349
hexan-3-imine
CID 44512023
butanimidoyl bromide
CID 151001850
methyl 3-bromopropanimidate;hydrochloride
CID 141462308
heptyl octanimidate
CID 18721401
ethyl 2-propylsulfanylethanimidate
CID 65128997
methyl 4-methylhexanimidate
CID 57248628
2-iminoheptan-4-one
CID 54339625
4-dodecoxy-4-iminobutanoic acid
CID 174501852

Frequently Asked Questions

What is the IUPAC name of difluoromethylsulfanyl butanimidate?
The IUPAC name of difluoromethylsulfanyl butanimidate (CID 54074239) is difluoromethylsulfanyl butanimidate.
What is the SMILES notation for difluoromethylsulfanyl butanimidate?
The canonical SMILES for difluoromethylsulfanyl butanimidate is [H]/N=C(\CCC)OSC(F)F.
What is the InChIKey of difluoromethylsulfanyl butanimidate?
The InChIKey is MIOUTUKTFYFVFJ-XBXARRHUSA-N. The full InChI is InChI=1S/C5H9F2NOS/c1-2-3-4(8)9-10-5(6)7/h5,8H,2-3H2,1H3/b8-4+.
What are the key properties of difluoromethylsulfanyl butanimidate?
difluoromethylsulfanyl butanimidate has a molecular weight of 169.20 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethylsulfanyl butanimidate is sourced from PubChem (CID 54074239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).