2-(3-amino-4-methylthiolan-3-yl)acetic acid

C7H13NO2S — CID 165495135

IUPAC2-(3-amino-4-methylthiolan-3-yl)acetic acid
SMILESCC1CSCC1(N)CC(=O)O
InChIInChI=1S/C7H13NO2S/c1-5-3-11-4-7(5,8)2-6(9)10/h5H,2-4,8H2,1H3,(H,9,10)
InChIKeyNSDFOCQKXNLPJH-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.54
Rot. Bonds2

About 2-(3-amino-4-methylthiolan-3-yl)acetic acid

2-(3-amino-4-methylthiolan-3-yl)acetic acid (PubChem CID 165495135) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-(3-amino-4-methylthiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3-amino-4-methylthiolan-3-yl)acetic acid
PubChem CID165495135
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-(3-amino-4-methylthiolan-3-yl)acetic acid
SMILESCC1CSCC1(N)CC(=O)O
InChIInChI=1S/C7H13NO2S/c1-5-3-11-4-7(5,8)2-6(9)10/h5H,2-4,8H2,1H3,(H,9,10)
InChIKeyNSDFOCQKXNLPJH-UHFFFAOYSA-N
XLogP0.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Aminothian-4-yl)acetic acid
CID 22758088
3-Amino-2,2-dimethylthiolane-3-carboxylic acid
CID 544077
3-Thiophenecarboxylic acid, 3-aminotetrahydro-2,2-dimethyl-, (R)-
CID 22213519
4-Amino-5-methylthiolane-3-carboxylic acid
CID 83845761
2-(3-Aminothiolan-3-yl)acetic acid hydrochloride
CID 75479001
2-(3-Aminothiolan-3-yl)acetic acid
CID 75479002
3-Amino-5-methylthiolane-3-carboxylic acid
CID 79949648
4-Amino-2,2-dimethylthiolane-3-carboxylic acid
CID 82411052
2-(3-Amino-2-methylthiolan-3-yl)acetic acid
CID 82653673
3-Amino-2-(thiolan-3-yl)propanoic acid
CID 82653675
Methyl 2-(3-aminothiolan-3-yl)acetate
CID 83906089
2-[(3S)-3-aminothiolan-3-yl]acetic acid
CID 96849390

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylthiolan-3-yl)acetic acid?
The IUPAC name of 2-(3-amino-4-methylthiolan-3-yl)acetic acid (CID 165495135) is 2-(3-amino-4-methylthiolan-3-yl)acetic acid.
What is the SMILES notation for 2-(3-amino-4-methylthiolan-3-yl)acetic acid?
The canonical SMILES for 2-(3-amino-4-methylthiolan-3-yl)acetic acid is CC1CSCC1(N)CC(=O)O.
What is the InChIKey of 2-(3-amino-4-methylthiolan-3-yl)acetic acid?
The InChIKey is NSDFOCQKXNLPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5-3-11-4-7(5,8)2-6(9)10/h5H,2-4,8H2,1H3,(H,9,10).
What are the key properties of 2-(3-amino-4-methylthiolan-3-yl)acetic acid?
2-(3-amino-4-methylthiolan-3-yl)acetic acid has a molecular weight of 175.25 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylthiolan-3-yl)acetic acid is sourced from PubChem (CID 165495135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).