propan-2-yl 2-thiomorpholin-4-ylethanesulfonate

C9H19NO3S2 — CID 140941096

IUPACpropan-2-yl 2-thiomorpholin-4-ylethanesulfonate
SMILESCC(C)OS(=O)(=O)CCN1CCSCC1
InChIInChI=1S/C9H19NO3S2/c1-9(2)13-15(11,12)8-5-10-3-6-14-7-4-10/h9H,3-8H2,1-2H3
InChIKeyOHSRXHWVVMHIHL-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.79
Rot. Bonds5

About propan-2-yl 2-thiomorpholin-4-ylethanesulfonate

propan-2-yl 2-thiomorpholin-4-ylethanesulfonate (PubChem CID 140941096) has the molecular formula C9H19NO3S2 and a molecular weight of 253.39 g/mol. Its IUPAC name is propan-2-yl 2-thiomorpholin-4-ylethanesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-thiomorpholin-4-ylethanesulfonate
PubChem CID140941096
Molecular FormulaC9H19NO3S2
Molecular Weight253.39 g/mol
Exact Mass253.08
IUPAC Namepropan-2-yl 2-thiomorpholin-4-ylethanesulfonate
SMILESCC(C)OS(=O)(=O)CCN1CCSCC1
InChIInChI=1S/C9H19NO3S2/c1-9(2)13-15(11,12)8-5-10-3-6-14-7-4-10/h9H,3-8H2,1-2H3
InChIKeyOHSRXHWVVMHIHL-UHFFFAOYSA-N
XLogP0.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-thiomorpholin-4-ylethanesulfonate?
The IUPAC name of propan-2-yl 2-thiomorpholin-4-ylethanesulfonate (CID 140941096) is propan-2-yl 2-thiomorpholin-4-ylethanesulfonate.
What is the SMILES notation for propan-2-yl 2-thiomorpholin-4-ylethanesulfonate?
The canonical SMILES for propan-2-yl 2-thiomorpholin-4-ylethanesulfonate is CC(C)OS(=O)(=O)CCN1CCSCC1.
What is the InChIKey of propan-2-yl 2-thiomorpholin-4-ylethanesulfonate?
The InChIKey is OHSRXHWVVMHIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S2/c1-9(2)13-15(11,12)8-5-10-3-6-14-7-4-10/h9H,3-8H2,1-2H3.
What are the key properties of propan-2-yl 2-thiomorpholin-4-ylethanesulfonate?
propan-2-yl 2-thiomorpholin-4-ylethanesulfonate has a molecular weight of 253.39 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-thiomorpholin-4-ylethanesulfonate is sourced from PubChem (CID 140941096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).