2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid

C12H21NO2S — CID 79947495

IUPAC2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C1CSCC(C)(C)C1
InChIInChI=1S/C12H21NO2S/c1-4-5-13(7-11(14)15)10-6-12(2,3)9-16-8-10/h4,10H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyAXFSLMHCJLGFJV-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.09
Rot. Bonds5

About 2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid

2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid (PubChem CID 79947495) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid
PubChem CID79947495
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C1CSCC(C)(C)C1
InChIInChI=1S/C12H21NO2S/c1-4-5-13(7-11(14)15)10-6-12(2,3)9-16-8-10/h4,10H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyAXFSLMHCJLGFJV-UHFFFAOYSA-N
XLogP2.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid
CID 79947492
2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid
CID 79285257
2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid
CID 79901710
2-[(2-methoxycyclohexyl)-prop-2-enylamino]acetic acid
CID 106874536
2-[(3,3-dimethylcyclopentyl)-ethylamino]acetic acid
CID 80698921
2-[(2-hydroxycycloheptyl)-prop-2-enylamino]acetic acid
CID 79275648
2-[cyclopropylmethyl-(3,3,5,5-tetramethylcyclohexyl)amino]acetic acid
CID 103961392
2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid
CID 79276623
2-[(2,5-dioxopyrrolidin-3-yl)-prop-2-enylamino]acetic acid
CID 79277258
2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid
CID 79285353
2-[(3,3-dimethylcyclopentyl)-propylamino]acetic acid
CID 80699036
4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid
CID 79947043

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid (CID 79947495) is 2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C1CSCC(C)(C)C1.
What is the InChIKey of 2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid?
The InChIKey is AXFSLMHCJLGFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-4-5-13(7-11(14)15)10-6-12(2,3)9-16-8-10/h4,10H,1,5-9H2,2-3H3,(H,14,15).
What are the key properties of 2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid?
2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid has a molecular weight of 243.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79947495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).