5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid

C10H15NO4S — CID 3945076

IUPAC5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid
SMILES[H]/N=C1\OC2CSC(CCCCC(=O)O)C2O1
InChIInChI=1S/C10H15NO4S/c11-10-14-6-5-16-7(9(6)15-10)3-1-2-4-8(12)13/h6-7,9,11H,1-5H2,(H,12,13)/b11-10+
InChIKeyYVLJVQKNSRSUIV-ZHACJKMWSA-N
MW245.30 g/mol
LogP1.47
Rot. Bonds5

About 5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid

5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid (PubChem CID 3945076) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid.

Molecular Properties

Compound Name5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid
PubChem CID3945076
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid
SMILES[H]/N=C1\OC2CSC(CCCCC(=O)O)C2O1
InChIInChI=1S/C10H15NO4S/c11-10-14-6-5-16-7(9(6)15-10)3-1-2-4-8(12)13/h6-7,9,11H,1-5H2,(H,12,13)/b11-10+
InChIKeyYVLJVQKNSRSUIV-ZHACJKMWSA-N
XLogP1.47
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid with MolForge

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Related Compounds

CID 78321186
CID 78321186
CID 78321187
CID 78321187
CID 118596442
CID 118596442
CID 121337624
CID 121337624
CID 121337626
CID 121337626
CID 169185548
CID 169185548

Frequently Asked Questions

What is the IUPAC name of 5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid?
The IUPAC name of 5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid (CID 3945076) is 5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid.
What is the SMILES notation for 5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid?
The canonical SMILES for 5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid is [H]/N=C1\OC2CSC(CCCCC(=O)O)C2O1.
What is the InChIKey of 5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid?
The InChIKey is YVLJVQKNSRSUIV-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H15NO4S/c11-10-14-6-5-16-7(9(6)15-10)3-1-2-4-8(12)13/h6-7,9,11H,1-5H2,(H,12,13)/b11-10+.
What are the key properties of 5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid?
5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid has a molecular weight of 245.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoic acid is sourced from PubChem (CID 3945076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).