2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid

C12H22N2O3S2 — CID 114237781

IUPAC2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCSCCCN(C)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C12H22N2O3S2/c1-13(4-3-6-18-2)12(17)14-5-7-19-9-10(14)8-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyADOWGJHHSRPBAP-UHFFFAOYSA-N
MW306.45 g/mol
LogP1.68
Rot. Bonds6

About 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 114237781) has the molecular formula C12H22N2O3S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID114237781
Molecular FormulaC12H22N2O3S2
Molecular Weight306.45 g/mol
Exact Mass306.11
IUPAC Name2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCSCCCN(C)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C12H22N2O3S2/c1-13(4-3-6-18-2)12(17)14-5-7-19-9-10(14)8-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyADOWGJHHSRPBAP-UHFFFAOYSA-N
XLogP1.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114237830
2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 114237788
2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444769
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444126
2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443613
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-[4-[cyclopropyl(2-methylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443197
2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 79469823
2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444010
2-[4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445143

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid (CID 114237781) is 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid is CSCCCN(C)C(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is ADOWGJHHSRPBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S2/c1-13(4-3-6-18-2)12(17)14-5-7-19-9-10(14)8-11(15)16/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 306.45 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 114237781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).