4-amino-2,2-dimethylthiane-4-carboxylic acid

C8H15NO2S — CID 82404340

IUPAC4-amino-2,2-dimethylthiane-4-carboxylic acid
SMILESCC1(C)CC(N)(C(=O)O)CCS1
InChIInChI=1S/C8H15NO2S/c1-7(2)5-8(9,6(10)11)3-4-12-7/h3-5,9H2,1-2H3,(H,10,11)
InChIKeyYHWASXACPJTDDV-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.07
Rot. Bonds1

About 4-amino-2,2-dimethylthiane-4-carboxylic acid

4-amino-2,2-dimethylthiane-4-carboxylic acid (PubChem CID 82404340) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 4-amino-2,2-dimethylthiane-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-2,2-dimethylthiane-4-carboxylic acid
PubChem CID82404340
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name4-amino-2,2-dimethylthiane-4-carboxylic acid
SMILESCC1(C)CC(N)(C(=O)O)CCS1
InChIInChI=1S/C8H15NO2S/c1-7(2)5-8(9,6(10)11)3-4-12-7/h3-5,9H2,1-2H3,(H,10,11)
InChIKeyYHWASXACPJTDDV-UHFFFAOYSA-N
XLogP1.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Aminothiane-4-carboxylic acid
CID 336313
4-Aminothiane-4-carboxylic acid hydrochloride
CID 2734407
2-Amino-2-methyl-4-methylsulfanyl-pentanoic acid
CID 44293666
2-Amino-5-ethylsulfanyl-2-(trifluoromethyl)pentanoic acid
CID 116104120
(2S)-2-amino-2-[2-(butylsulfonimidoyl)ethyl]pentanoic acid
CID 18709905
2-Amino-2-(2-methylsulfanylethyl)pentanoic acid
CID 22102457
2-Amino-2-[2-(butylsulfonimidoyl)ethyl]pentanoic acid
CID 22221641
2-Amino-4-butylsulfanyl-2-ethylbutanoic acid
CID 22221654
3-Aminotetrahydro-2H-thiopyran-3-carboxylic acid
CID 53401099
(2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid
CID 87966221
(2S)-2-amino-2-(2-butylsulfanylethyl)hexanoic acid
CID 140408264
3-Aminothiane-3-carboxylic acid;hydrochloride
CID 141725591

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2-dimethylthiane-4-carboxylic acid?
The IUPAC name of 4-amino-2,2-dimethylthiane-4-carboxylic acid (CID 82404340) is 4-amino-2,2-dimethylthiane-4-carboxylic acid.
What is the SMILES notation for 4-amino-2,2-dimethylthiane-4-carboxylic acid?
The canonical SMILES for 4-amino-2,2-dimethylthiane-4-carboxylic acid is CC1(C)CC(N)(C(=O)O)CCS1.
What is the InChIKey of 4-amino-2,2-dimethylthiane-4-carboxylic acid?
The InChIKey is YHWASXACPJTDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-7(2)5-8(9,6(10)11)3-4-12-7/h3-5,9H2,1-2H3,(H,10,11).
What are the key properties of 4-amino-2,2-dimethylthiane-4-carboxylic acid?
4-amino-2,2-dimethylthiane-4-carboxylic acid has a molecular weight of 189.28 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2-dimethylthiane-4-carboxylic acid is sourced from PubChem (CID 82404340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).