4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid

C12H20N2O3S2 — CID 82906360

IUPAC4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC1(CNC(=O)N2CCSCC2C(=O)O)CCCS1
InChIInChI=1S/C12H20N2O3S2/c1-12(3-2-5-19-12)8-13-11(17)14-4-6-18-7-9(14)10(15)16/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyWEOBNKZQCRRAIM-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.48
Rot. Bonds3

About 4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid

4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906360) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82906360
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC1(CNC(=O)N2CCSCC2C(=O)O)CCCS1
InChIInChI=1S/C12H20N2O3S2/c1-12(3-2-5-19-12)8-13-11(17)14-4-6-18-7-9(14)10(15)16/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyWEOBNKZQCRRAIM-UHFFFAOYSA-N
XLogP1.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906238
4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901567
2-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]morpholin-3-yl]acetic acid
CID 80742933
4-[(2,2-dimethylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905297
4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82904463
4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82906431
4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 116644822
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904716
4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 104763755
2-[4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420191
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662
N-[(2-methylthiolan-2-yl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940106

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid (CID 82906360) is 4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid is CC1(CNC(=O)N2CCSCC2C(=O)O)CCCS1.
What is the InChIKey of 4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is WEOBNKZQCRRAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-12(3-2-5-19-12)8-13-11(17)14-4-6-18-7-9(14)10(15)16/h9H,2-8H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 304.44 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).