methyl 2-isothiocyanatohexanoate

C8H13NO2S — CID 2759914

IUPACmethyl 2-isothiocyanatohexanoate
SMILESCCCCC(N=C=S)C(=O)OC
InChIInChI=1S/C8H13NO2S/c1-3-4-5-7(9-6-12)8(10)11-2/h7H,3-5H2,1-2H3
InChIKeyVUAHMTCGCWAEQT-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.82
Rot. Bonds5

About methyl 2-isothiocyanatohexanoate

methyl 2-isothiocyanatohexanoate (PubChem CID 2759914) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is methyl 2-isothiocyanatohexanoate.

Molecular Properties

Compound Namemethyl 2-isothiocyanatohexanoate
PubChem CID2759914
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Namemethyl 2-isothiocyanatohexanoate
SMILESCCCCC(N=C=S)C(=O)OC
InChIInChI=1S/C8H13NO2S/c1-3-4-5-7(9-6-12)8(10)11-2/h7H,3-5H2,1-2H3
InChIKeyVUAHMTCGCWAEQT-UHFFFAOYSA-N
XLogP1.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.82
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-isothiocyanatohexanoate?
The IUPAC name of methyl 2-isothiocyanatohexanoate (CID 2759914) is methyl 2-isothiocyanatohexanoate.
What is the SMILES notation for methyl 2-isothiocyanatohexanoate?
The canonical SMILES for methyl 2-isothiocyanatohexanoate is CCCCC(N=C=S)C(=O)OC.
What is the InChIKey of methyl 2-isothiocyanatohexanoate?
The InChIKey is VUAHMTCGCWAEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-3-4-5-7(9-6-12)8(10)11-2/h7H,3-5H2,1-2H3.
What are the key properties of methyl 2-isothiocyanatohexanoate?
methyl 2-isothiocyanatohexanoate has a molecular weight of 187.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isothiocyanatohexanoate is sourced from PubChem (CID 2759914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).