methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate

C11H15NO2S2 — CID 101431282

IUPACmethyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(CS)CS)cc1
InChIInChI=1S/C11H15NO2S2/c1-14-11(13)6-9-2-4-10(5-3-9)12(7-15)8-16/h2-5,15-16H,6-8H2,1H3
InChIKeyHFRNVUPPCRVPCT-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.98
Rot. Bonds5

About methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate

methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate (PubChem CID 101431282) has the molecular formula C11H15NO2S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate
PubChem CID101431282
Molecular FormulaC11H15NO2S2
Molecular Weight257.38 g/mol
Exact Mass257.05
IUPAC Namemethyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(CS)CS)cc1
InChIInChI=1S/C11H15NO2S2/c1-14-11(13)6-9-2-4-10(5-3-9)12(7-15)8-16/h2-5,15-16H,6-8H2,1H3
InChIKeyHFRNVUPPCRVPCT-UHFFFAOYSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate (CID 101431282) is methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate is COC(=O)Cc1ccc(N(CS)CS)cc1.
What is the InChIKey of methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate?
The InChIKey is HFRNVUPPCRVPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S2/c1-14-11(13)6-9-2-4-10(5-3-9)12(7-15)8-16/h2-5,15-16H,6-8H2,1H3.
What are the key properties of methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate?
methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate has a molecular weight of 257.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate is sourced from PubChem (CID 101431282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).