methyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate

C11H18N2O4S2 — CID 155542638

IUPACmethyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate
SMILESCOC(=O)C(CS(=O)CCCCN=C=S)NC(C)=O
InChIInChI=1S/C11H18N2O4S2/c1-9(14)13-10(11(15)17-2)7-19(16)6-4-3-5-12-8-18/h10H,3-7H2,1-2H3,(H,13,14)
InChIKeyTYYSLKDRJZWTGP-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.30
Rot. Bonds9

About methyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate

methyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate (PubChem CID 155542638) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate
PubChem CID155542638
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Namemethyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate
SMILESCOC(=O)C(CS(=O)CCCCN=C=S)NC(C)=O
InChIInChI=1S/C11H18N2O4S2/c1-9(14)13-10(11(15)17-2)7-19(16)6-4-3-5-12-8-18/h10H,3-7H2,1-2H3,(H,13,14)
InChIKeyTYYSLKDRJZWTGP-UHFFFAOYSA-N
XLogP0.30
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate (CID 155542638) is methyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate is COC(=O)C(CS(=O)CCCCN=C=S)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate?
The InChIKey is TYYSLKDRJZWTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-9(14)13-10(11(15)17-2)7-19(16)6-4-3-5-12-8-18/h10H,3-7H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate?
methyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate has a molecular weight of 306.41 g/mol, XLogP of 0.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate is sourced from PubChem (CID 155542638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).