methyl 2-isothiocyanatobutanoate

C6H9NO2S — CID 2759913

IUPACmethyl 2-isothiocyanatobutanoate
SMILESCCC(N=C=S)C(=O)OC
InChIInChI=1S/C6H9NO2S/c1-3-5(7-4-10)6(8)9-2/h5H,3H2,1-2H3
InChIKeyJQEICALGZPXFNA-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.04
Rot. Bonds3

About methyl 2-isothiocyanatobutanoate

methyl 2-isothiocyanatobutanoate (PubChem CID 2759913) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is methyl 2-isothiocyanatobutanoate.

Molecular Properties

Compound Namemethyl 2-isothiocyanatobutanoate
PubChem CID2759913
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Namemethyl 2-isothiocyanatobutanoate
SMILESCCC(N=C=S)C(=O)OC
InChIInChI=1S/C6H9NO2S/c1-3-5(7-4-10)6(8)9-2/h5H,3H2,1-2H3
InChIKeyJQEICALGZPXFNA-UHFFFAOYSA-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 2-isothiocyanatobutanoate?
The IUPAC name of methyl 2-isothiocyanatobutanoate (CID 2759913) is methyl 2-isothiocyanatobutanoate.
What is the SMILES notation for methyl 2-isothiocyanatobutanoate?
The canonical SMILES for methyl 2-isothiocyanatobutanoate is CCC(N=C=S)C(=O)OC.
What is the InChIKey of methyl 2-isothiocyanatobutanoate?
The InChIKey is JQEICALGZPXFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-3-5(7-4-10)6(8)9-2/h5H,3H2,1-2H3.
What are the key properties of methyl 2-isothiocyanatobutanoate?
methyl 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 2-isothiocyanatobutanoate is sourced from PubChem (CID 2759913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).