methyl (2R)-2-isothiocyanatobutanoate

C6H9NO2S — CID 7160610

IUPACmethyl (2R)-2-isothiocyanatobutanoate
SMILESCC[C@@H](N=C=S)C(=O)OC
InChIInChI=1S/C6H9NO2S/c1-3-5(7-4-10)6(8)9-2/h5H,3H2,1-2H3/t5-/m1/s1
InChIKeyJQEICALGZPXFNA-RXMQYKEDSA-N
MW159.21 g/mol
LogP1.04
Rot. Bonds3

About methyl (2R)-2-isothiocyanatobutanoate

methyl (2R)-2-isothiocyanatobutanoate (PubChem CID 7160610) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is methyl (2R)-2-isothiocyanatobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-isothiocyanatobutanoate
PubChem CID7160610
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Namemethyl (2R)-2-isothiocyanatobutanoate
SMILESCC[C@@H](N=C=S)C(=O)OC
InChIInChI=1S/C6H9NO2S/c1-3-5(7-4-10)6(8)9-2/h5H,3H2,1-2H3/t5-/m1/s1
InChIKeyJQEICALGZPXFNA-RXMQYKEDSA-N
XLogP1.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.04
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 (2R)-2-isothiocyanatobutanoate?
The IUPAC name of methyl (2R)-2-isothiocyanatobutanoate (CID 7160610) is methyl (2R)-2-isothiocyanatobutanoate.
What is the SMILES notation for methyl (2R)-2-isothiocyanatobutanoate?
The canonical SMILES for methyl (2R)-2-isothiocyanatobutanoate is CC[C@@H](N=C=S)C(=O)OC.
What is the InChIKey of methyl (2R)-2-isothiocyanatobutanoate?
The InChIKey is JQEICALGZPXFNA-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-3-5(7-4-10)6(8)9-2/h5H,3H2,1-2H3/t5-/m1/s1.
What are the key properties of methyl (2R)-2-isothiocyanatobutanoate?
methyl (2R)-2-isothiocyanatobutanoate has a molecular weight of 159.21 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-isothiocyanatobutanoate is sourced from PubChem (CID 7160610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).