methyl 3-amino-2-(thian-3-yl)propanoate

C9H17NO2S — CID 83819645

IUPACmethyl 3-amino-2-(thian-3-yl)propanoate
SMILESCOC(=O)C(CN)C1CCCSC1
InChIInChI=1S/C9H17NO2S/c1-12-9(11)8(5-10)7-3-2-4-13-6-7/h7-8H,2-6,10H2,1H3
InChIKeyMJGUOICLFTWUHF-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.88
Rot. Bonds3

About methyl 3-amino-2-(thian-3-yl)propanoate

methyl 3-amino-2-(thian-3-yl)propanoate (PubChem CID 83819645) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is methyl 3-amino-2-(thian-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(thian-3-yl)propanoate
PubChem CID83819645
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Namemethyl 3-amino-2-(thian-3-yl)propanoate
SMILESCOC(=O)C(CN)C1CCCSC1
InChIInChI=1S/C9H17NO2S/c1-12-9(11)8(5-10)7-3-2-4-13-6-7/h7-8H,2-6,10H2,1H3
InChIKeyMJGUOICLFTWUHF-UHFFFAOYSA-N
XLogP0.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(thian-3-yl)propanoate?
The IUPAC name of methyl 3-amino-2-(thian-3-yl)propanoate (CID 83819645) is methyl 3-amino-2-(thian-3-yl)propanoate.
What is the SMILES notation for methyl 3-amino-2-(thian-3-yl)propanoate?
The canonical SMILES for methyl 3-amino-2-(thian-3-yl)propanoate is COC(=O)C(CN)C1CCCSC1.
What is the InChIKey of methyl 3-amino-2-(thian-3-yl)propanoate?
The InChIKey is MJGUOICLFTWUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-12-9(11)8(5-10)7-3-2-4-13-6-7/h7-8H,2-6,10H2,1H3.
What are the key properties of methyl 3-amino-2-(thian-3-yl)propanoate?
methyl 3-amino-2-(thian-3-yl)propanoate has a molecular weight of 203.31 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(thian-3-yl)propanoate is sourced from PubChem (CID 83819645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).