4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide

C13H21N3O2S — CID 114718086

IUPAC4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide
SMILESCC1(c2cncn2C2CCS(=O)(=O)CC2)CCNC1
InChIInChI=1S/C13H21N3O2S/c1-13(4-5-14-9-13)12-8-15-10-16(12)11-2-6-19(17,18)7-3-11/h8,10-11,14H,2-7,9H2,1H3
InChIKeyAYDKAFMYFORRQR-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.88
Rot. Bonds2

About 4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide

4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide (PubChem CID 114718086) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide
PubChem CID114718086
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide
SMILESCC1(c2cncn2C2CCS(=O)(=O)CC2)CCNC1
InChIInChI=1S/C13H21N3O2S/c1-13(4-5-14-9-13)12-8-15-10-16(12)11-2-6-19(17,18)7-3-11/h8,10-11,14H,2-7,9H2,1H3
InChIKeyAYDKAFMYFORRQR-UHFFFAOYSA-N
XLogP0.88
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide (CID 114718086) is 4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide is CC1(c2cncn2C2CCS(=O)(=O)CC2)CCNC1.
What is the InChIKey of 4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide?
The InChIKey is AYDKAFMYFORRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-13(4-5-14-9-13)12-8-15-10-16(12)11-2-6-19(17,18)7-3-11/h8,10-11,14H,2-7,9H2,1H3.
What are the key properties of 4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide?
4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide has a molecular weight of 283.40 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 114718086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).