1-methylsulfonyl-3-propan-2-yloxypropane

C7H16O3S — CID 58326725

IUPAC1-methylsulfonyl-3-propan-2-yloxypropane
SMILESCC(C)OCCCS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-7(2)10-5-4-6-11(3,8)9/h7H,4-6H2,1-3H3
InChIKeyZKBZWHPMHOAUEK-UHFFFAOYSA-N
MW180.27 g/mol
LogP0.85
Rot. Bonds5

About 1-methylsulfonyl-3-propan-2-yloxypropane

1-methylsulfonyl-3-propan-2-yloxypropane (PubChem CID 58326725) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-methylsulfonyl-3-propan-2-yloxypropane.

Molecular Properties

Compound Name1-methylsulfonyl-3-propan-2-yloxypropane
PubChem CID58326725
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name1-methylsulfonyl-3-propan-2-yloxypropane
SMILESCC(C)OCCCS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-7(2)10-5-4-6-11(3,8)9/h7H,4-6H2,1-3H3
InChIKeyZKBZWHPMHOAUEK-UHFFFAOYSA-N
XLogP0.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylsulfonyl-3-propan-2-yloxypropane?
The IUPAC name of 1-methylsulfonyl-3-propan-2-yloxypropane (CID 58326725) is 1-methylsulfonyl-3-propan-2-yloxypropane.
What is the SMILES notation for 1-methylsulfonyl-3-propan-2-yloxypropane?
The canonical SMILES for 1-methylsulfonyl-3-propan-2-yloxypropane is CC(C)OCCCS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyl-3-propan-2-yloxypropane?
The InChIKey is ZKBZWHPMHOAUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-7(2)10-5-4-6-11(3,8)9/h7H,4-6H2,1-3H3.
What are the key properties of 1-methylsulfonyl-3-propan-2-yloxypropane?
1-methylsulfonyl-3-propan-2-yloxypropane has a molecular weight of 180.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-propan-2-yloxypropane is sourced from PubChem (CID 58326725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).