1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol

C14H29NO5S — CID 63922339

IUPAC1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol
SMILESCCCCOCCOCC(O)CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C14H29NO5S/c1-2-3-6-19-7-8-20-11-14(16)10-15-13-5-4-9-21(17,18)12-13/h13-16H,2-12H2,1H3
InChIKeyWPJVFISCEUMGHJ-UHFFFAOYSA-N
MW323.46 g/mol
LogP0.35
Rot. Bonds11

About 1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol

1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol (PubChem CID 63922339) has the molecular formula C14H29NO5S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol
PubChem CID63922339
Molecular FormulaC14H29NO5S
Molecular Weight323.46 g/mol
Exact Mass323.18
IUPAC Name1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol
SMILESCCCCOCCOCC(O)CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C14H29NO5S/c1-2-3-6-19-7-8-20-11-14(16)10-15-13-5-4-9-21(17,18)12-13/h13-16H,2-12H2,1H3
InChIKeyWPJVFISCEUMGHJ-UHFFFAOYSA-N
XLogP0.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 50.35
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

1-(2-butoxyethoxy)-3-(cyclopentylamino)propan-2-ol
CID 60635270
1-(2-butoxyethoxy)-3-(cyclohexylamino)propan-2-ol
CID 60633253
1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 63924316
1-(cyclobutylamino)-3-hexoxypropan-2-ol
CID 62415937
1-(cyclooctylamino)-3-hexoxypropan-2-ol
CID 60635229
butyl 2-[(1,1-dioxothian-3-yl)amino]acetate
CID 63923737
1-butoxy-3-[(4-ethylcyclohexyl)amino]propan-2-ol
CID 107262664
N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine
CID 63923418
1-butoxy-3-[(3-methylcyclopentyl)amino]propan-2-ol
CID 107263143
1-[(1,1-dioxothian-3-yl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 63922347
1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol
CID 60633976
1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60633936

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol?
The IUPAC name of 1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol (CID 63922339) is 1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol.
What is the SMILES notation for 1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol?
The canonical SMILES for 1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol is CCCCOCCOCC(O)CNC1CCCS(=O)(=O)C1.
What is the InChIKey of 1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol?
The InChIKey is WPJVFISCEUMGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO5S/c1-2-3-6-19-7-8-20-11-14(16)10-15-13-5-4-9-21(17,18)12-13/h13-16H,2-12H2,1H3.
What are the key properties of 1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol?
1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol has a molecular weight of 323.46 g/mol, XLogP of 0.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol is sourced from PubChem (CID 63922339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).