3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol

C13H22N2O3S2 — CID 111487689

IUPAC3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol
SMILESCS(=O)(=O)Cc1nc(CN2CCCC2CCCO)cs1
InChIInChI=1S/C13H22N2O3S2/c1-20(17,18)10-13-14-11(9-19-13)8-15-6-2-4-12(15)5-3-7-16/h9,12,16H,2-8,10H2,1H3
InChIKeyHCBIVVZGXCNRDU-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.42
Rot. Bonds7

About 3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol

3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol (PubChem CID 111487689) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol
PubChem CID111487689
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol
SMILESCS(=O)(=O)Cc1nc(CN2CCCC2CCCO)cs1
InChIInChI=1S/C13H22N2O3S2/c1-20(17,18)10-13-14-11(9-19-13)8-15-6-2-4-12(15)5-3-7-16/h9,12,16H,2-8,10H2,1H3
InChIKeyHCBIVVZGXCNRDU-UHFFFAOYSA-N
XLogP1.42
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol (CID 111487689) is 3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol is CS(=O)(=O)Cc1nc(CN2CCCC2CCCO)cs1.
What is the InChIKey of 3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol?
The InChIKey is HCBIVVZGXCNRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-20(17,18)10-13-14-11(9-19-13)8-15-6-2-4-12(15)5-3-7-16/h9,12,16H,2-8,10H2,1H3.
What are the key properties of 3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol?
3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol has a molecular weight of 318.46 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 111487689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).