methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate

C8H15NO2S — CID 105443914

IUPACmethyl 2-[(3R,4S)-4-aminothian-3-yl]acetate
SMILESCOC(=O)C[C@H]1CSCC[C@@H]1N
InChIInChI=1S/C8H15NO2S/c1-11-8(10)4-6-5-12-3-2-7(6)9/h6-7H,2-5,9H2,1H3/t6-,7-/m0/s1
InChIKeyBLYYWQFGDODAIZ-BQBZGAKWSA-N
MW189.28 g/mol
LogP0.63
Rot. Bonds2

About methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate

methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate (PubChem CID 105443914) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-4-aminothian-3-yl]acetate
PubChem CID105443914
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Namemethyl 2-[(3R,4S)-4-aminothian-3-yl]acetate
SMILESCOC(=O)C[C@H]1CSCC[C@@H]1N
InChIInChI=1S/C8H15NO2S/c1-11-8(10)4-6-5-12-3-2-7(6)9/h6-7H,2-5,9H2,1H3/t6-,7-/m0/s1
InChIKeyBLYYWQFGDODAIZ-BQBZGAKWSA-N
XLogP0.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(3-aminothian-4-yl)acetate
CID 84662262
methyl 2-(2-aminocyclopentyl)acetate;hydrochloride
CID 105447728
methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
methyl 3-(thiolan-3-ylmethylamino)propanoate
CID 107131384
3-(2-fluoroethyl)thian-4-amine
CID 115012877
1-(3-aminothian-4-yl)propan-2-one
CID 115014220
methyl 3-(thiolan-3-yl)butanoate
CID 176838272
methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate
CID 107133426
methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168377
2-(4-hydroxythian-3-yl)acetohydrazide
CID 130123705
methyl 2-[(3S,4S)-4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 6555935
methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate
CID 135016573

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate (CID 105443914) is methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate is COC(=O)C[C@H]1CSCC[C@@H]1N.
What is the InChIKey of methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate?
The InChIKey is BLYYWQFGDODAIZ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-11-8(10)4-6-5-12-3-2-7(6)9/h6-7H,2-5,9H2,1H3/t6-,7-/m0/s1.
What are the key properties of methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate?
methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate has a molecular weight of 189.28 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate is sourced from PubChem (CID 105443914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).