methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate

C10H17NO3S — CID 80708805

IUPACmethyl 2-[[2-(thian-4-yl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CC1CCSCC1
InChIInChI=1S/C10H17NO3S/c1-14-10(13)7-11-9(12)6-8-2-4-15-5-3-8/h8H,2-7H2,1H3,(H,11,12)
InChIKeySOXONQBRXGHEMU-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.81
Rot. Bonds4

About methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate

methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate (PubChem CID 80708805) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(thian-4-yl)acetyl]amino]acetate
PubChem CID80708805
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Namemethyl 2-[[2-(thian-4-yl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CC1CCSCC1
InChIInChI=1S/C10H17NO3S/c1-14-10(13)7-11-9(12)6-8-2-4-15-5-3-8/h8H,2-7H2,1H3,(H,11,12)
InChIKeySOXONQBRXGHEMU-UHFFFAOYSA-N
XLogP0.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-cyclohexylacetyl)amino]acetate
CID 43404765
N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide
CID 106134576
N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide
CID 106143717
N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide
CID 106244228
N-(3-bromo-4-methoxybutyl)-2-(thian-4-yl)acetamide
CID 106245071
N-propan-2-yl-2-(thian-4-yl)acetamide
CID 80708318
N-(3-chlorobutyl)-2-(thian-4-yl)acetamide
CID 83137171
N-[2-(2-hydroxypropylamino)ethyl]-2-(thian-4-yl)acetamide
CID 104593565
methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate
CID 80709747
N-(2-cyanopropyl)-2-(thian-4-yl)acetamide
CID 80709073
2-cyclopropyl-N-(3,3-dimethyl-2-oxobutyl)acetamide
CID 64991981
N-(2-bromo-4-methylpentyl)-2-(thian-4-yl)acetamide
CID 107157564

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate (CID 80708805) is methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate is COC(=O)CNC(=O)CC1CCSCC1.
What is the InChIKey of methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate?
The InChIKey is SOXONQBRXGHEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-14-10(13)7-11-9(12)6-8-2-4-15-5-3-8/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate?
methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate has a molecular weight of 231.32 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate is sourced from PubChem (CID 80708805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).