methyl (2R)-2-isothiocyanato-3-methylbutanoate

C7H11NO2S — CID 7160616

IUPACmethyl (2R)-2-isothiocyanato-3-methylbutanoate
SMILESCOC(=O)[C@H](N=C=S)C(C)C
InChIInChI=1S/C7H11NO2S/c1-5(2)6(8-4-11)7(9)10-3/h5-6H,1-3H3/t6-/m1/s1
InChIKeyMFTMQIVHQZBFTC-ZCFIWIBFSA-N
MW173.24 g/mol
LogP1.29
Rot. Bonds3

About methyl (2R)-2-isothiocyanato-3-methylbutanoate

methyl (2R)-2-isothiocyanato-3-methylbutanoate (PubChem CID 7160616) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is methyl (2R)-2-isothiocyanato-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-isothiocyanato-3-methylbutanoate
PubChem CID7160616
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Namemethyl (2R)-2-isothiocyanato-3-methylbutanoate
SMILESCOC(=O)[C@H](N=C=S)C(C)C
InChIInChI=1S/C7H11NO2S/c1-5(2)6(8-4-11)7(9)10-3/h5-6H,1-3H3/t6-/m1/s1
InChIKeyMFTMQIVHQZBFTC-ZCFIWIBFSA-N
XLogP1.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-isothiocyanatopropanoate
CID 7131461
methyl (2S)-3-hydroxy-2-isocyanatobutanoate
CID 88576640
benzene;methyl 3-methyl-2-(sulfonylamino)butanoate
CID 174810746
methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate
CID 7129347
methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate
CID 72956571
1-isothiocyanatoethyl acetate
CID 87196240
methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate
CID 101058369
2-isothiocyanatopropanoic acid
CID 53430545
(2S)-2-isothiocyanatopropanoic acid
CID 95479570
(2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide
CID 87590150
methyl 2-chloropropanoate;stannane
CID 173428193
methyl 2-methylpropanoate;titanium
CID 174633551

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-isothiocyanato-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-isothiocyanato-3-methylbutanoate (CID 7160616) is methyl (2R)-2-isothiocyanato-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-isothiocyanato-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-isothiocyanato-3-methylbutanoate is COC(=O)[C@H](N=C=S)C(C)C.
What is the InChIKey of methyl (2R)-2-isothiocyanato-3-methylbutanoate?
The InChIKey is MFTMQIVHQZBFTC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-5(2)6(8-4-11)7(9)10-3/h5-6H,1-3H3/t6-/m1/s1.
What are the key properties of methyl (2R)-2-isothiocyanato-3-methylbutanoate?
methyl (2R)-2-isothiocyanato-3-methylbutanoate has a molecular weight of 173.24 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-isothiocyanato-3-methylbutanoate is sourced from PubChem (CID 7160616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).