3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol

C14H22N2O2S — CID 166682630

IUPAC3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol
SMILESCC(S)c1ccc(C2(O)CCOC2)c(CN(C)C)n1
InChIInChI=1S/C14H22N2O2S/c1-10(19)12-5-4-11(13(15-12)8-16(2)3)14(17)6-7-18-9-14/h4-5,10,17,19H,6-9H2,1-3H3
InChIKeyDCVOXHRCMWORTG-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.74
Rot. Bonds4

About 3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol

3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol (PubChem CID 166682630) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol
PubChem CID166682630
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol
SMILESCC(S)c1ccc(C2(O)CCOC2)c(CN(C)C)n1
InChIInChI=1S/C14H22N2O2S/c1-10(19)12-5-4-11(13(15-12)8-16(2)3)14(17)6-7-18-9-14/h4-5,10,17,19H,6-9H2,1-3H3
InChIKeyDCVOXHRCMWORTG-UHFFFAOYSA-N
XLogP1.74
TPSA45.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol?
The IUPAC name of 3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol (CID 166682630) is 3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol is CC(S)c1ccc(C2(O)CCOC2)c(CN(C)C)n1.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol?
The InChIKey is DCVOXHRCMWORTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10(19)12-5-4-11(13(15-12)8-16(2)3)14(17)6-7-18-9-14/h4-5,10,17,19H,6-9H2,1-3H3.
What are the key properties of 3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol?
3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol has a molecular weight of 282.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]-6-(1-sulfanylethyl)-3-pyridinyl]oxolan-3-ol is sourced from PubChem (CID 166682630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).