(2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate

C4H5FN2O2S — CID 139824422

IUPAC(2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate
SMILESO=C(N=C=S)[C@H](CO)NF
InChIInChI=1S/C4H5FN2O2S/c5-7-3(1-8)4(9)6-2-10/h3,7-8H,1H2/t3-/m0/s1
InChIKeyXXJFUAVTLNVTHE-VKHMYHEASA-N
MW164.16 g/mol
LogP-0.55
Rot. Bonds3

About (2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate

(2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate (PubChem CID 139824422) has the molecular formula C4H5FN2O2S and a molecular weight of 164.16 g/mol. Its IUPAC name is (2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate.

Molecular Properties

Compound Name(2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate
PubChem CID139824422
Molecular FormulaC4H5FN2O2S
Molecular Weight164.16 g/mol
Exact Mass164.01
IUPAC Name(2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate
SMILESO=C(N=C=S)[C@H](CO)NF
InChIInChI=1S/C4H5FN2O2S/c5-7-3(1-8)4(9)6-2-10/h3,7-8H,1H2/t3-/m0/s1
InChIKeyXXJFUAVTLNVTHE-VKHMYHEASA-N
XLogP-0.55
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-hydroxytetradecanoyl isothiocyanate
CID 71375409
(2S)-3-hydroxy-2-(methylamino)propanamide
CID 10486833
3-hydroxy-2-(methylamino)propanamide
CID 14241499
CID 175878020
CID 175878020
4,5,5-trifluoropent-4-enoyl isothiocyanate
CID 162353265
methyl (2S)-3-hydroxy-2-(iodoamino)propanoate
CID 147455572
2-methoxyethyl 3-hydroxy-2-(methylamino)propanoate
CID 91412717
1-methylcyclopropane-1-carbonyl isothiocyanate
CID 126981155
(2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid
CID 44630224
(2S)-3-hydroxy-N,2-dimethylpropanamide
CID 58246856
propyl 2-isothiocyanatoprop-2-enoate
CID 174773389
N-[(2R)-1-hydroxy-3-oxobutan-2-yl]acetamide
CID 90242919

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate?
The IUPAC name of (2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate (CID 139824422) is (2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate.
What is the SMILES notation for (2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate?
The canonical SMILES for (2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate is O=C(N=C=S)[C@H](CO)NF.
What is the InChIKey of (2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate?
The InChIKey is XXJFUAVTLNVTHE-VKHMYHEASA-N. The full InChI is InChI=1S/C4H5FN2O2S/c5-7-3(1-8)4(9)6-2-10/h3,7-8H,1H2/t3-/m0/s1.
What are the key properties of (2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate?
(2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate has a molecular weight of 164.16 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate is sourced from PubChem (CID 139824422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).