benzylsulfanylmethyl 2-aminoacetate

C10H13NO2S — CID 67654488

IUPACbenzylsulfanylmethyl 2-aminoacetate
SMILESNCC(=O)OCSCc1ccccc1
InChIInChI=1S/C10H13NO2S/c11-6-10(12)13-8-14-7-9-4-2-1-3-5-9/h1-5H,6-8,11H2
InChIKeyCOETWBTYRHYAOW-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.38
Rot. Bonds5

About benzylsulfanylmethyl 2-aminoacetate

benzylsulfanylmethyl 2-aminoacetate (PubChem CID 67654488) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is benzylsulfanylmethyl 2-aminoacetate.

Molecular Properties

Compound Namebenzylsulfanylmethyl 2-aminoacetate
PubChem CID67654488
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namebenzylsulfanylmethyl 2-aminoacetate
SMILESNCC(=O)OCSCc1ccccc1
InChIInChI=1S/C10H13NO2S/c11-6-10(12)13-8-14-7-9-4-2-1-3-5-9/h1-5H,6-8,11H2
InChIKeyCOETWBTYRHYAOW-UHFFFAOYSA-N
XLogP1.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzylsulfanylmethyl prop-2-enoate
CID 141067700
benzyl 2-aminoacetate
CID 122130027
benzyl 2-aminoacetate;hydrochloride
CID 11701227
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
(benzyldisulfanyl)methylbenzene;carbamic acid
CID 159723781
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
[4-(benzylsulfanylmethyl)phenyl] propanoate
CID 150328097
[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate
CID 67797806
2-benzylsulfanyl-N-phenylacetamide
CID 584914
2-phenoxyethyl 2-aminoacetate
CID 61302270
2-[(2-phenylacetyl)amino]ethyl 2-benzylsulfanylacetate
CID 125462748
2-benzylsulfanyl-2-(methoxymethylsulfanyl)acetamide
CID 121220787

Frequently Asked Questions

What is the IUPAC name of benzylsulfanylmethyl 2-aminoacetate?
The IUPAC name of benzylsulfanylmethyl 2-aminoacetate (CID 67654488) is benzylsulfanylmethyl 2-aminoacetate.
What is the SMILES notation for benzylsulfanylmethyl 2-aminoacetate?
The canonical SMILES for benzylsulfanylmethyl 2-aminoacetate is NCC(=O)OCSCc1ccccc1.
What is the InChIKey of benzylsulfanylmethyl 2-aminoacetate?
The InChIKey is COETWBTYRHYAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c11-6-10(12)13-8-14-7-9-4-2-1-3-5-9/h1-5H,6-8,11H2.
What are the key properties of benzylsulfanylmethyl 2-aminoacetate?
benzylsulfanylmethyl 2-aminoacetate has a molecular weight of 211.29 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanylmethyl 2-aminoacetate is sourced from PubChem (CID 67654488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).