2-(thiolan-3-ylmethylamino)butanoic acid

C9H17NO2S — CID 107295403

IUPAC2-(thiolan-3-ylmethylamino)butanoic acid
SMILESCCC(NCC1CCSC1)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-2-8(9(11)12)10-5-7-3-4-13-6-7/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyMVBHKDCWAVTOEO-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.19
Rot. Bonds5

About 2-(thiolan-3-ylmethylamino)butanoic acid

2-(thiolan-3-ylmethylamino)butanoic acid (PubChem CID 107295403) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-(thiolan-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name2-(thiolan-3-ylmethylamino)butanoic acid
PubChem CID107295403
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-(thiolan-3-ylmethylamino)butanoic acid
SMILESCCC(NCC1CCSC1)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-2-8(9(11)12)10-5-7-3-4-13-6-7/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyMVBHKDCWAVTOEO-UHFFFAOYSA-N
XLogP1.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(thiolan-3-ylmethylamino)butanamide
CID 107295791
2-(thian-4-ylmethylamino)hexanoic acid
CID 103264318
ethyl 2-(thiolan-3-ylmethylamino)propanoate
CID 107131969
2-(oxolan-3-ylmethylamino)butanoic acid
CID 64668954
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 107297478
N-ethyl-N-methyl-2-(thiolan-3-ylmethylamino)propanamide
CID 107132515
4-methyl-N-(thiolan-3-ylmethyl)hexan-2-amine
CID 107132179
N-butyl-2-(thiolan-3-ylmethylamino)propanamide
CID 107295770
2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
CID 107297462
2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid
CID 107297330
N-(thiolan-3-ylmethyl)butanamide
CID 107298413

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-3-ylmethylamino)butanoic acid?
The IUPAC name of 2-(thiolan-3-ylmethylamino)butanoic acid (CID 107295403) is 2-(thiolan-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 2-(thiolan-3-ylmethylamino)butanoic acid?
The canonical SMILES for 2-(thiolan-3-ylmethylamino)butanoic acid is CCC(NCC1CCSC1)C(=O)O.
What is the InChIKey of 2-(thiolan-3-ylmethylamino)butanoic acid?
The InChIKey is MVBHKDCWAVTOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-2-8(9(11)12)10-5-7-3-4-13-6-7/h7-8,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-(thiolan-3-ylmethylamino)butanoic acid?
2-(thiolan-3-ylmethylamino)butanoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 107295403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).