methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate

C10H19NO2S — CID 66097696

IUPACmethyl 2-[3-(1-aminoethyl)thian-3-yl]acetate
SMILESCOC(=O)CC1(C(C)N)CCCSC1
InChIInChI=1S/C10H19NO2S/c1-8(11)10(6-9(12)13-2)4-3-5-14-7-10/h8H,3-7,11H2,1-2H3
InChIKeyKYXAZICTBJIRKW-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.41
Rot. Bonds3

About methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate

methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate (PubChem CID 66097696) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1-aminoethyl)thian-3-yl]acetate
PubChem CID66097696
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Namemethyl 2-[3-(1-aminoethyl)thian-3-yl]acetate
SMILESCOC(=O)CC1(C(C)N)CCCSC1
InChIInChI=1S/C10H19NO2S/c1-8(11)10(6-9(12)13-2)4-3-5-14-7-10/h8H,3-7,11H2,1-2H3
InChIKeyKYXAZICTBJIRKW-UHFFFAOYSA-N
XLogP1.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate?
The IUPAC name of methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate (CID 66097696) is methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate.
What is the SMILES notation for methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate?
The canonical SMILES for methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate is COC(=O)CC1(C(C)N)CCCSC1.
What is the InChIKey of methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate?
The InChIKey is KYXAZICTBJIRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(11)10(6-9(12)13-2)4-3-5-14-7-10/h8H,3-7,11H2,1-2H3.
What are the key properties of methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate?
methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate has a molecular weight of 217.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate is sourced from PubChem (CID 66097696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).