2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid

C10H19NO2S — CID 66089784

IUPAC2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid
SMILESCC(C)(N)C1(CC(=O)O)CCCSC1
InChIInChI=1S/C10H19NO2S/c1-9(2,11)10(6-8(12)13)4-3-5-14-7-10/h3-7,11H2,1-2H3,(H,12,13)
InChIKeyIAXVKIVYJIWOLS-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.71
Rot. Bonds3

About 2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid

2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid (PubChem CID 66089784) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid
PubChem CID66089784
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid
SMILESCC(C)(N)C1(CC(=O)O)CCCSC1
InChIInChI=1S/C10H19NO2S/c1-9(2,11)10(6-8(12)13)4-3-5-14-7-10/h3-7,11H2,1-2H3,(H,12,13)
InChIKeyIAXVKIVYJIWOLS-UHFFFAOYSA-N
XLogP1.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-aminopropan-2-yl)thiolan-3-yl]acetic acid
CID 66089316
2-[1-(2-aminopropan-2-yl)-4-propan-2-ylcycloheptyl]acetic acid
CID 66092109
2-[3-(1-fluoroethyl)thian-3-yl]acetic acid
CID 115024732
2-[1-(2-aminopropan-2-yl)-4-tert-butylcyclohexyl]acetic acid
CID 66092116
(3S)-3-tert-butyl-3-ethylthiane
CID 89291770
2-(3-cyclopropylthian-3-yl)acetic acid
CID 83819300
2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid
CID 83908673
2-[3-(aminomethyl)thiolan-3-yl]acetic acid
CID 66098933
2-(3-piperidin-1-ylthiolan-3-yl)acetic acid
CID 64527014
2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
CID 79955999
2-[(2S)-2-methylthiolan-2-yl]acetic acid
CID 129363672
tert-butyl N-[(3-aminothian-3-yl)methyl]carbamate
CID 84803204

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid?
The IUPAC name of 2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid (CID 66089784) is 2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid?
The canonical SMILES for 2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid is CC(C)(N)C1(CC(=O)O)CCCSC1.
What is the InChIKey of 2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid?
The InChIKey is IAXVKIVYJIWOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9(2,11)10(6-8(12)13)4-3-5-14-7-10/h3-7,11H2,1-2H3,(H,12,13).
What are the key properties of 2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid?
2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid has a molecular weight of 217.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminopropan-2-yl)thian-3-yl]acetic acid is sourced from PubChem (CID 66089784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).