methyl 2-(thian-2-ylmethylamino)acetate

C9H17NO2S — CID 80600319

IUPACmethyl 2-(thian-2-ylmethylamino)acetate
SMILESCOC(=O)CNCC1CCCCS1
InChIInChI=1S/C9H17NO2S/c1-12-9(11)7-10-6-8-4-2-3-5-13-8/h8,10H,2-7H2,1H3
InChIKeyJFXNFFOGJSUQBG-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.03
Rot. Bonds4

About methyl 2-(thian-2-ylmethylamino)acetate

methyl 2-(thian-2-ylmethylamino)acetate (PubChem CID 80600319) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is methyl 2-(thian-2-ylmethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(thian-2-ylmethylamino)acetate
PubChem CID80600319
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Namemethyl 2-(thian-2-ylmethylamino)acetate
SMILESCOC(=O)CNCC1CCCCS1
InChIInChI=1S/C9H17NO2S/c1-12-9(11)7-10-6-8-4-2-3-5-13-8/h8,10H,2-7H2,1H3
InChIKeyJFXNFFOGJSUQBG-UHFFFAOYSA-N
XLogP1.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(thian-2-yl)acetate
CID 89356872
ethyl 2-(thiolan-2-ylmethylamino)acetate
CID 80585602
N-ethyl-2-(thian-2-ylmethylamino)acetamide
CID 80600619
2-(cyclopropylmethylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600083
1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone
CID 80600916
3-chloro-2-methyl-N-(thian-2-ylmethyl)prop-2-en-1-amine
CID 106437913
N-methyl-1-(thian-2-yl)methanamine
CID 80593784
N-cyclohexyl-2-(thiolan-2-ylmethylamino)acetamide
CID 80584523
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
methyl 3-(thiolan-2-ylmethyl)but-3-enoate
CID 117268636
N-propyl-2-(thiolan-2-ylmethylamino)acetamide
CID 80585576
2-(thian-2-ylmethylamino)ethanol
CID 80601199

Frequently Asked Questions

What is the IUPAC name of methyl 2-(thian-2-ylmethylamino)acetate?
The IUPAC name of methyl 2-(thian-2-ylmethylamino)acetate (CID 80600319) is methyl 2-(thian-2-ylmethylamino)acetate.
What is the SMILES notation for methyl 2-(thian-2-ylmethylamino)acetate?
The canonical SMILES for methyl 2-(thian-2-ylmethylamino)acetate is COC(=O)CNCC1CCCCS1.
What is the InChIKey of methyl 2-(thian-2-ylmethylamino)acetate?
The InChIKey is JFXNFFOGJSUQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-12-9(11)7-10-6-8-4-2-3-5-13-8/h8,10H,2-7H2,1H3.
What are the key properties of methyl 2-(thian-2-ylmethylamino)acetate?
methyl 2-(thian-2-ylmethylamino)acetate has a molecular weight of 203.31 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thian-2-ylmethylamino)acetate is sourced from PubChem (CID 80600319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).