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

C7H11NO2S — CID 7016574

IUPACmethyl (2S)-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-/m0/s1
InChIKeyMFTMQIVHQZBFTC-LURJTMIESA-N
MW173.24 g/mol
LogP1.29
Rot. Bonds3

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

methyl (2S)-2-isothiocyanato-3-methylbutanoate (PubChem CID 7016574) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is methyl (2S)-2-isothiocyanato-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isothiocyanato-3-methylbutanoate
PubChem CID7016574
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Namemethyl (2S)-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-/m0/s1
InChIKeyMFTMQIVHQZBFTC-LURJTMIESA-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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-isothiocyanato-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-isothiocyanato-3-methylbutanoate (CID 7016574) is methyl (2S)-2-isothiocyanato-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-isothiocyanato-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-isothiocyanato-3-methylbutanoate is COC(=O)[C@@H](N=C=S)C(C)C.
What is the InChIKey of methyl (2S)-2-isothiocyanato-3-methylbutanoate?
The InChIKey is MFTMQIVHQZBFTC-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO2S/c1-5(2)6(8-4-11)7(9)10-3/h5-6H,1-3H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-isothiocyanato-3-methylbutanoate?
methyl (2S)-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 (2S)-2-isothiocyanato-3-methylbutanoate is sourced from PubChem (CID 7016574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).