5-aminosulfanyl-2,3-difluorobenzonitrile;propane

C10H12F2N2S — CID 171542517

IUPAC5-aminosulfanyl-2,3-difluorobenzonitrile;propane
SMILESCCC.N#Cc1cc(SN)cc(F)c1F
InChIInChI=1S/C7H4F2N2S.C3H8/c8-6-2-5(12-11)1-4(3-10)7(6)9;1-3-2/h1-2H,11H2;3H2,1-2H3
InChIKeySKDHEAMNGHIVHR-UHFFFAOYSA-N
MW230.28 g/mol
LogP3.22
Rot. Bonds1

About 5-aminosulfanyl-2,3-difluorobenzonitrile;propane

5-aminosulfanyl-2,3-difluorobenzonitrile;propane (PubChem CID 171542517) has the molecular formula C10H12F2N2S and a molecular weight of 230.28 g/mol. Its IUPAC name is 5-aminosulfanyl-2,3-difluorobenzonitrile;propane.

Molecular Properties

Compound Name5-aminosulfanyl-2,3-difluorobenzonitrile;propane
PubChem CID171542517
Molecular FormulaC10H12F2N2S
Molecular Weight230.28 g/mol
Exact Mass230.07
IUPAC Name5-aminosulfanyl-2,3-difluorobenzonitrile;propane
SMILESCCC.N#Cc1cc(SN)cc(F)c1F
InChIInChI=1S/C7H4F2N2S.C3H8/c8-6-2-5(12-11)1-4(3-10)7(6)9;1-3-2/h1-2H,11H2;3H2,1-2H3
InChIKeySKDHEAMNGHIVHR-UHFFFAOYSA-N
XLogP3.22
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-tert-butyl-3-cyano-4-fluorobenzene-1-sulfonamide
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N-tert-butyl-5-cyano-2-fluorobenzenesulfonamide
CID 58275540
3-Fluoro-5-(methylsulfanyl)benzonitrile
CID 59640701
3-Cyano-4-fluoro-N-methylbenzene-1-sulfonamide
CID 63239658
5-Cyano-2-fluorobenzenesulfonamide
CID 67530919
2-Fluoro-3-(methylthio)benzonitrile
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4-Fluoro-3-methylsulfanylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-aminosulfanyl-2,3-difluorobenzonitrile;propane?
The IUPAC name of 5-aminosulfanyl-2,3-difluorobenzonitrile;propane (CID 171542517) is 5-aminosulfanyl-2,3-difluorobenzonitrile;propane.
What is the SMILES notation for 5-aminosulfanyl-2,3-difluorobenzonitrile;propane?
The canonical SMILES for 5-aminosulfanyl-2,3-difluorobenzonitrile;propane is CCC.N#Cc1cc(SN)cc(F)c1F.
What is the InChIKey of 5-aminosulfanyl-2,3-difluorobenzonitrile;propane?
The InChIKey is SKDHEAMNGHIVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2N2S.C3H8/c8-6-2-5(12-11)1-4(3-10)7(6)9;1-3-2/h1-2H,11H2;3H2,1-2H3.
What are the key properties of 5-aminosulfanyl-2,3-difluorobenzonitrile;propane?
5-aminosulfanyl-2,3-difluorobenzonitrile;propane has a molecular weight of 230.28 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminosulfanyl-2,3-difluorobenzonitrile;propane is sourced from PubChem (CID 171542517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).