methyl 3-(2-isocyanoethylsulfanyl)propanoate

C7H11NO2S — CID 100961877

IUPACmethyl 3-(2-isocyanoethylsulfanyl)propanoate
SMILES[C-]#[N+]CCSCCC(=O)OC
InChIInChI=1S/C7H11NO2S/c1-8-4-6-11-5-3-7(9)10-2/h3-6H2,2H3
InChIKeyXCQWCKAEOSOTQV-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.20
Rot. Bonds5

About methyl 3-(2-isocyanoethylsulfanyl)propanoate

methyl 3-(2-isocyanoethylsulfanyl)propanoate (PubChem CID 100961877) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is methyl 3-(2-isocyanoethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-isocyanoethylsulfanyl)propanoate
PubChem CID100961877
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Namemethyl 3-(2-isocyanoethylsulfanyl)propanoate
SMILES[C-]#[N+]CCSCCC(=O)OC
InChIInChI=1S/C7H11NO2S/c1-8-4-6-11-5-3-7(9)10-2/h3-6H2,2H3
InChIKeyXCQWCKAEOSOTQV-UHFFFAOYSA-N
XLogP1.20
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
CID 43377714
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
CID 130272723
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate
CID 61076958
methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate
CID 124652860
methyl 3-[2-[(3S)-3-bromobutyl]sulfanylethylsulfanyl]propanoate
CID 124652859
methyl 3-[2-(3-bromobutylsulfanyl)ethylsulfanyl]propanoate
CID 76684886
methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate
CID 115720151
methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate
CID 65256335

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-isocyanoethylsulfanyl)propanoate?
The IUPAC name of methyl 3-(2-isocyanoethylsulfanyl)propanoate (CID 100961877) is methyl 3-(2-isocyanoethylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(2-isocyanoethylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(2-isocyanoethylsulfanyl)propanoate is [C-]#[N+]CCSCCC(=O)OC.
What is the InChIKey of methyl 3-(2-isocyanoethylsulfanyl)propanoate?
The InChIKey is XCQWCKAEOSOTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-8-4-6-11-5-3-7(9)10-2/h3-6H2,2H3.
What are the key properties of methyl 3-(2-isocyanoethylsulfanyl)propanoate?
methyl 3-(2-isocyanoethylsulfanyl)propanoate has a molecular weight of 173.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-isocyanoethylsulfanyl)propanoate is sourced from PubChem (CID 100961877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).