4-methylsulfanyl-2-morpholin-4-ylbutanoic acid

C9H17NO3S — CID 60810849

IUPAC4-methylsulfanyl-2-morpholin-4-ylbutanoic acid
SMILESCSCCC(C(=O)O)N1CCOCC1
InChIInChI=1S/C9H17NO3S/c1-14-7-2-8(9(11)12)10-3-5-13-6-4-10/h8H,2-7H2,1H3,(H,11,12)
InChIKeyHUWZTJZFHQJAKL-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.52
Rot. Bonds5

About 4-methylsulfanyl-2-morpholin-4-ylbutanoic acid

4-methylsulfanyl-2-morpholin-4-ylbutanoic acid (PubChem CID 60810849) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-methylsulfanyl-2-morpholin-4-ylbutanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-morpholin-4-ylbutanoic acid
PubChem CID60810849
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name4-methylsulfanyl-2-morpholin-4-ylbutanoic acid
SMILESCSCCC(C(=O)O)N1CCOCC1
InChIInChI=1S/C9H17NO3S/c1-14-7-2-8(9(11)12)10-3-5-13-6-4-10/h8H,2-7H2,1H3,(H,11,12)
InChIKeyHUWZTJZFHQJAKL-UHFFFAOYSA-N
XLogP0.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoate
CID 175185959
Ethyl 2-(dimethylamino)-4-methylsulfanylbutanoate
CID 239835
Ethyl 4-methylthiomorpholine-3-carboxylate
CID 15015387
(2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid
CID 54547612
2,2,4-Trimethyl-thiomorpholine-3-carboxylic acid
CID 59736112
2-(Diethylamino)-4-methylsulfanylbutanoic acid
CID 60810851
Ethyl 2-thiomorpholin-4-ylpropanoate
CID 61722329
2-[(4-Propan-2-ylmorpholin-2-yl)methylsulfanyl]acetic acid
CID 64534482
2-[Methyl(3-morpholin-4-ylpropylsulfanylmethyl)amino]acetic acid
CID 66975019
2-[(3S)-3-methylmorpholin-4-yl]butanoic acid
CID 67078048
4-Butylthiomorpholine-3-carboxylic acid
CID 68403444
(3S)-4-tert-butyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 69886883

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-morpholin-4-ylbutanoic acid?
The IUPAC name of 4-methylsulfanyl-2-morpholin-4-ylbutanoic acid (CID 60810849) is 4-methylsulfanyl-2-morpholin-4-ylbutanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-morpholin-4-ylbutanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-morpholin-4-ylbutanoic acid is CSCCC(C(=O)O)N1CCOCC1.
What is the InChIKey of 4-methylsulfanyl-2-morpholin-4-ylbutanoic acid?
The InChIKey is HUWZTJZFHQJAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-14-7-2-8(9(11)12)10-3-5-13-6-4-10/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 4-methylsulfanyl-2-morpholin-4-ylbutanoic acid?
4-methylsulfanyl-2-morpholin-4-ylbutanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-morpholin-4-ylbutanoic acid is sourced from PubChem (CID 60810849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).