4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid

C15H27NO3S — CID 79947043

IUPAC4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(C1CSCC(C)(C)C1)C1COCC1C(=O)O
InChIInChI=1S/C15H27NO3S/c1-4-5-16(11-6-15(2,3)10-20-9-11)13-8-19-7-12(13)14(17)18/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyPWBOSUPDXQILOG-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.33
Rot. Bonds5

About 4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid

4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid (PubChem CID 79947043) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid
PubChem CID79947043
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(C1CSCC(C)(C)C1)C1COCC1C(=O)O
InChIInChI=1S/C15H27NO3S/c1-4-5-16(11-6-15(2,3)10-20-9-11)13-8-19-7-12(13)14(17)18/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyPWBOSUPDXQILOG-UHFFFAOYSA-N
XLogP2.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid
CID 66253306
4-[(4,4-dimethylcyclohexyl)-propylamino]oxolane-3-carboxylic acid
CID 66251556
4-[(3-methylcyclobutyl)-propylamino]oxolane-3-carboxylic acid
CID 103565205
4-[(2,2-dimethyloxan-4-yl)-propylamino]oxolane-3-carboxylic acid
CID 66252149
4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid
CID 66251366
4-[(2-methylcyclohexyl)-propylamino]oxolane-3-carboxylic acid
CID 66252128
4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid
CID 66245719
4-[acetyl(propyl)amino]oxolane-3-carboxylic acid
CID 66257984
4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 107133724
4-[1-azabicyclo[3.2.1]octan-4-yl(propyl)amino]oxolane-3-carboxylic acid
CID 105366209
2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid
CID 79947492
4-[(2-amino-2-ethylbutanoyl)-methylamino]oxolane-3-carboxylic acid
CID 79814802

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid (CID 79947043) is 4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid is CCCN(C1CSCC(C)(C)C1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid?
The InChIKey is PWBOSUPDXQILOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-4-5-16(11-6-15(2,3)10-20-9-11)13-8-19-7-12(13)14(17)18/h11-13H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid?
4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid has a molecular weight of 301.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethylthian-3-yl)-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 79947043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).