2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid

C8H13F2NO2S — CID 66445733

IUPAC2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CC(F)F
InChIInChI=1S/C8H13F2NO2S/c9-7(10)4-11-1-2-14-5-6(11)3-8(12)13/h6-7H,1-5H2,(H,12,13)
InChIKeyGJKRNDUXXONZHF-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.14
Rot. Bonds4

About 2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid

2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66445733) has the molecular formula C8H13F2NO2S and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid
PubChem CID66445733
Molecular FormulaC8H13F2NO2S
Molecular Weight225.26 g/mol
Exact Mass225.06
IUPAC Name2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CC(F)F
InChIInChI=1S/C8H13F2NO2S/c9-7(10)4-11-1-2-14-5-6(11)3-8(12)13/h6-7H,1-5H2,(H,12,13)
InChIKeyGJKRNDUXXONZHF-UHFFFAOYSA-N
XLogP1.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid
CID 66444400
2-[4-(3-fluoropropyl)thiomorpholin-3-yl]acetic acid
CID 81113762
2-[1-(2,2-difluoroethyl)piperidin-2-yl]acetic acid
CID 61010421
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid
CID 66445509
2-[4-(2-cyclopropylethyl)thiomorpholin-3-yl]acetic acid
CID 66443767
2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid
CID 66445342
2-[4-(cyclobutylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443385
2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 103309230
2-(4-but-2-enylthiomorpholin-3-yl)acetic acid
CID 77134262
2-[4-(2-methoxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444150
2-[4-(2-propan-2-yloxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444360

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid (CID 66445733) is 2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1CC(F)F.
What is the InChIKey of 2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is GJKRNDUXXONZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2S/c9-7(10)4-11-1-2-14-5-6(11)3-8(12)13/h6-7H,1-5H2,(H,12,13).
What are the key properties of 2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 225.26 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).