1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol

C14H29NO2S — CID 80585436

IUPAC1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
SMILESCC(C)CCCOCC(O)CNCC1CCCS1
InChIInChI=1S/C14H29NO2S/c1-12(2)5-3-7-17-11-13(16)9-15-10-14-6-4-8-18-14/h12-16H,3-11H2,1-2H3
InChIKeySXJDASLHAOSKLI-UHFFFAOYSA-N
MW275.46 g/mol
LogP2.29
Rot. Bonds10

About 1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol

1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol (PubChem CID 80585436) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is 1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
PubChem CID80585436
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
SMILESCC(C)CCCOCC(O)CNCC1CCCS1
InChIInChI=1S/C14H29NO2S/c1-12(2)5-3-7-17-11-13(16)9-15-10-14-6-4-8-18-14/h12-16H,3-11H2,1-2H3
InChIKeySXJDASLHAOSKLI-UHFFFAOYSA-N
XLogP2.29
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol?
The IUPAC name of 1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol (CID 80585436) is 1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol?
The canonical SMILES for 1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol is CC(C)CCCOCC(O)CNCC1CCCS1.
What is the InChIKey of 1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol?
The InChIKey is SXJDASLHAOSKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-12(2)5-3-7-17-11-13(16)9-15-10-14-6-4-8-18-14/h12-16H,3-11H2,1-2H3.
What are the key properties of 1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol?
1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol has a molecular weight of 275.46 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol is sourced from PubChem (CID 80585436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).