1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol

C11H23NO3S2 — CID 106990535

IUPAC1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)CNCC1CSCCS1
InChIInChI=1S/C11H23NO3S2/c1-14-2-3-15-8-10(13)6-12-7-11-9-16-4-5-17-11/h10-13H,2-9H2,1H3
InChIKeyYIYYMVQOANQINL-UHFFFAOYSA-N
MW281.44 g/mol
LogP0.45
Rot. Bonds9

About 1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol

1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol (PubChem CID 106990535) has the molecular formula C11H23NO3S2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol
PubChem CID106990535
Molecular FormulaC11H23NO3S2
Molecular Weight281.44 g/mol
Exact Mass281.11
IUPAC Name1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)CNCC1CSCCS1
InChIInChI=1S/C11H23NO3S2/c1-14-2-3-15-8-10(13)6-12-7-11-9-16-4-5-17-11/h10-13H,2-9H2,1H3
InChIKeyYIYYMVQOANQINL-UHFFFAOYSA-N
XLogP0.45
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol
CID 104866322
methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate
CID 103264379
1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
CID 80585436
1-[[2-hydroxy-3-(2-methoxyethoxy)propyl]amino]butan-2-ol
CID 106990539
1-(2-methoxyethoxy)-3-[4-(2-methoxyethoxy)butylamino]propan-2-ol
CID 106990471
1-ethoxy-3-(thiolan-3-ylmethylamino)propan-2-ol
CID 107166431
1-[[[2-hydroxy-3-(2-methoxyethoxy)propyl]amino]methyl]cyclopentan-1-ol
CID 106990051
1-(2-methoxyethoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 106989915
1-(2-methoxyethoxy)-3-(prop-2-enylamino)propan-2-ol
CID 106988982
N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 115868552
1-(2-methoxyethoxy)-3-(2-methylsulfanylpropylamino)propan-2-ol
CID 106990485
(2R)-N-(1,4-dithian-2-ylmethyl)-2-hydroxypropanamide
CID 130686027

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol?
The IUPAC name of 1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol (CID 106990535) is 1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol?
The canonical SMILES for 1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol is COCCOCC(O)CNCC1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol?
The InChIKey is YIYYMVQOANQINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S2/c1-14-2-3-15-8-10(13)6-12-7-11-9-16-4-5-17-11/h10-13H,2-9H2,1H3.
What are the key properties of 1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol?
1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol has a molecular weight of 281.44 g/mol, XLogP of 0.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol is sourced from PubChem (CID 106990535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).