methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate

C9H16FNO2S — CID 105477657

IUPACmethyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate
SMILESCOC(=O)C(N)C(F)C1CCSCC1
InChIInChI=1S/C9H16FNO2S/c1-13-9(12)8(11)7(10)6-2-4-14-5-3-6/h6-8H,2-5,11H2,1H3
InChIKeyUYSYKYPOQDDERE-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.97
Rot. Bonds3

About methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate

methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate (PubChem CID 105477657) has the molecular formula C9H16FNO2S and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate
PubChem CID105477657
Molecular FormulaC9H16FNO2S
Molecular Weight221.30 g/mol
Exact Mass221.09
IUPAC Namemethyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate
SMILESCOC(=O)C(N)C(F)C1CCSCC1
InChIInChI=1S/C9H16FNO2S/c1-13-9(12)8(11)7(10)6-2-4-14-5-3-6/h6-8H,2-5,11H2,1H3
InChIKeyUYSYKYPOQDDERE-UHFFFAOYSA-N
XLogP0.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-[2-(1-aminoethyl)-1,3-dithian-2-yl]-4-fluoro-2-methylbutanoate
CID 54526655
2-Amino-3-fluoro-3-(thian-4-yl)propanoic acid
CID 105460346
Methyl 2-amino-3,3-difluoro-3-(thian-4-yl)propanoate
CID 105501386
Methyl 2-amino-3-(1,1-dioxothian-4-yl)-3-fluoropropanoate
CID 105509977
Methyl 2-amino-4,4-difluoro-4-(thian-4-yl)butanoate
CID 105509988
Methyl 2-amino-4-(1,1-dioxothian-4-yl)-4-fluorobutanoate
CID 105516557
Methyl 2-Amino-2-(4-tetrahydrothiopyranyl)acetate
CID 24729729
Methyl 2-amino-3-(thian-4-yl)propanoate
CID 68353211
2-Amino-3-(thian-4-yl)propanoic acid
CID 22309155
Methyl 2-[3-(1-aminoethyl)thian-3-yl]acetate
CID 66097696
Methyl 2-[3-(1-aminoethyl)-2-methylthian-3-yl]acetate
CID 79951696
Methyl 3-amino-2-(tetrahydro-2H-thiopyran-3-YL)propanoate
CID 83819645

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate?
The IUPAC name of methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate (CID 105477657) is methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate is COC(=O)C(N)C(F)C1CCSCC1.
What is the InChIKey of methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate?
The InChIKey is UYSYKYPOQDDERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO2S/c1-13-9(12)8(11)7(10)6-2-4-14-5-3-6/h6-8H,2-5,11H2,1H3.
What are the key properties of methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate?
methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate has a molecular weight of 221.30 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate is sourced from PubChem (CID 105477657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).