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

C12H23NO2S — CID 66421985

IUPAC2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid
SMILESCCC(C)C(C)N1CCSCC1CC(=O)O
InChIInChI=1S/C12H23NO2S/c1-4-9(2)10(3)13-5-6-16-8-11(13)7-12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyDPRXKDYEAOEIRF-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.31
Rot. Bonds5

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

2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid (PubChem CID 66421985) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid
PubChem CID66421985
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid
SMILESCCC(C)C(C)N1CCSCC1CC(=O)O
InChIInChI=1S/C12H23NO2S/c1-4-9(2)10(3)13-5-6-16-8-11(13)7-12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyDPRXKDYEAOEIRF-UHFFFAOYSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66421382
2-[4-[1-(5-ethylthiophen-2-yl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66422373
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479
2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid
CID 66443395
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-[4-(2-propan-2-yloxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444360
2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid
CID 66443617
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 79469823
2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520600
2-[4-(4-aminopentanoyl)thiomorpholin-3-yl]acetic acid
CID 66443584

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid (CID 66421985) is 2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid is CCC(C)C(C)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid?
The InChIKey is DPRXKDYEAOEIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-9(2)10(3)13-5-6-16-8-11(13)7-12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid?
2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid has a molecular weight of 245.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66421985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).