4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid

C9H17NO4S2 — CID 82905864

IUPAC4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid
SMILESCS(=O)(=O)CCCN1CCSCC1C(=O)O
InChIInChI=1S/C9H17NO4S2/c1-16(13,14)6-2-3-10-4-5-15-7-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyXSRSMFMADPUNJK-UHFFFAOYSA-N
MW267.37 g/mol
LogP-0.08
Rot. Bonds5

About 4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid

4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid (PubChem CID 82905864) has the molecular formula C9H17NO4S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid
PubChem CID82905864
Molecular FormulaC9H17NO4S2
Molecular Weight267.37 g/mol
Exact Mass267.06
IUPAC Name4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid
SMILESCS(=O)(=O)CCCN1CCSCC1C(=O)O
InChIInChI=1S/C9H17NO4S2/c1-16(13,14)6-2-3-10-4-5-15-7-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyXSRSMFMADPUNJK-UHFFFAOYSA-N
XLogP-0.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-propylsulfonylethyl)thiomorpholine-3-carboxylic acid
CID 106727669
4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid
CID 106727671
4-[3-(dimethylamino)propyl]thiomorpholine-3-carboxylic acid
CID 114525954
4-pent-4-enylthiomorpholine-3-carboxylic acid
CID 82906566
4-[2-(dimethylamino)ethyl]thiomorpholine-3-carboxylic acid
CID 82905755
4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid
CID 114473231
4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid
CID 82906395
4-[2-(2-methoxyethoxy)ethyl]thiomorpholine-3-carboxylic acid
CID 82909368
4-(2-morpholin-4-ylethyl)thiomorpholine-3-carboxylic acid
CID 82906797
1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid
CID 107439659
(3S)-3-(4-chlorophenyl)-4-(4-methylsulfonylbutyl)thiomorpholine
CID 97064479
2-(3-methylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63191449

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid (CID 82905864) is 4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid is CS(=O)(=O)CCCN1CCSCC1C(=O)O.
What is the InChIKey of 4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid?
The InChIKey is XSRSMFMADPUNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S2/c1-16(13,14)6-2-3-10-4-5-15-7-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid?
4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).