4-(3-methylsulfanylpropylamino)oxolan-3-ol

C8H17NO2S — CID 63964243

IUPAC4-(3-methylsulfanylpropylamino)oxolan-3-ol
SMILESCSCCCNC1COCC1O
InChIInChI=1S/C8H17NO2S/c1-12-4-2-3-9-7-5-11-6-8(7)10/h7-10H,2-6H2,1H3
InChIKeyXZLBVBHNRJAGOQ-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.09
Rot. Bonds5

About 4-(3-methylsulfanylpropylamino)oxolan-3-ol

4-(3-methylsulfanylpropylamino)oxolan-3-ol (PubChem CID 63964243) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 4-(3-methylsulfanylpropylamino)oxolan-3-ol.

Molecular Properties

Compound Name4-(3-methylsulfanylpropylamino)oxolan-3-ol
PubChem CID63964243
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name4-(3-methylsulfanylpropylamino)oxolan-3-ol
SMILESCSCCCNC1COCC1O
InChIInChI=1S/C8H17NO2S/c1-12-4-2-3-9-7-5-11-6-8(7)10/h7-10H,2-6H2,1H3
InChIKeyXZLBVBHNRJAGOQ-UHFFFAOYSA-N
XLogP0.09
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.09
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 4-(3-methylsulfanylpropylamino)oxolan-3-ol?
The IUPAC name of 4-(3-methylsulfanylpropylamino)oxolan-3-ol (CID 63964243) is 4-(3-methylsulfanylpropylamino)oxolan-3-ol.
What is the SMILES notation for 4-(3-methylsulfanylpropylamino)oxolan-3-ol?
The canonical SMILES for 4-(3-methylsulfanylpropylamino)oxolan-3-ol is CSCCCNC1COCC1O.
What is the InChIKey of 4-(3-methylsulfanylpropylamino)oxolan-3-ol?
The InChIKey is XZLBVBHNRJAGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-12-4-2-3-9-7-5-11-6-8(7)10/h7-10H,2-6H2,1H3.
What are the key properties of 4-(3-methylsulfanylpropylamino)oxolan-3-ol?
4-(3-methylsulfanylpropylamino)oxolan-3-ol has a molecular weight of 191.30 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylpropylamino)oxolan-3-ol is sourced from PubChem (CID 63964243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).