methyl (2S)-2-isothiocyanato-4-methylpentanoate

C8H13NO2S — CID 7160618

IUPACmethyl (2S)-2-isothiocyanato-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N=C=S
InChIInChI=1S/C8H13NO2S/c1-6(2)4-7(9-5-12)8(10)11-3/h6-7H,4H2,1-3H3/t7-/m0/s1
InChIKeyGKWLTOCCLNATHO-ZETCQYMHSA-N
MW187.26 g/mol
LogP1.68
Rot. Bonds4

About methyl (2S)-2-isothiocyanato-4-methylpentanoate

methyl (2S)-2-isothiocyanato-4-methylpentanoate (PubChem CID 7160618) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is methyl (2S)-2-isothiocyanato-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isothiocyanato-4-methylpentanoate
PubChem CID7160618
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Namemethyl (2S)-2-isothiocyanato-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N=C=S
InChIInChI=1S/C8H13NO2S/c1-6(2)4-7(9-5-12)8(10)11-3/h6-7H,4H2,1-3H3/t7-/m0/s1
InChIKeyGKWLTOCCLNATHO-ZETCQYMHSA-N
XLogP1.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.68
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-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-isothiocyanato-4-methylpentanoate (CID 7160618) is methyl (2S)-2-isothiocyanato-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-isothiocyanato-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-isothiocyanato-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N=C=S.
What is the InChIKey of methyl (2S)-2-isothiocyanato-4-methylpentanoate?
The InChIKey is GKWLTOCCLNATHO-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-6(2)4-7(9-5-12)8(10)11-3/h6-7H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-isothiocyanato-4-methylpentanoate?
methyl (2S)-2-isothiocyanato-4-methylpentanoate has a molecular weight of 187.26 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-isothiocyanato-4-methylpentanoate is sourced from PubChem (CID 7160618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).