(4-methoxy-2-methylbutyl) pentyl sulfite

C11H24O4S — CID 6421002

IUPAC(4-methoxy-2-methylbutyl) pentyl sulfite
SMILESCCCCCOS(=O)OCC(C)CCOC
InChIInChI=1S/C11H24O4S/c1-4-5-6-8-14-16(12)15-10-11(2)7-9-13-3/h11H,4-10H2,1-3H3
InChIKeyOACFAXRWRUIMDT-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.46
Rot. Bonds11

About (4-methoxy-2-methylbutyl) pentyl sulfite

(4-methoxy-2-methylbutyl) pentyl sulfite (PubChem CID 6421002) has the molecular formula C11H24O4S and a molecular weight of 252.38 g/mol. Its IUPAC name is (4-methoxy-2-methylbutyl) pentyl sulfite.

Molecular Properties

Compound Name(4-methoxy-2-methylbutyl) pentyl sulfite
PubChem CID6421002
Molecular FormulaC11H24O4S
Molecular Weight252.38 g/mol
Exact Mass252.14
IUPAC Name(4-methoxy-2-methylbutyl) pentyl sulfite
SMILESCCCCCOS(=O)OCC(C)CCOC
InChIInChI=1S/C11H24O4S/c1-4-5-6-8-14-16(12)15-10-11(2)7-9-13-3/h11H,4-10H2,1-3H3
InChIKeyOACFAXRWRUIMDT-UHFFFAOYSA-N
XLogP2.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
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-methoxy-2-methylbutyl) pentyl sulfite?
The IUPAC name of (4-methoxy-2-methylbutyl) pentyl sulfite (CID 6421002) is (4-methoxy-2-methylbutyl) pentyl sulfite.
What is the SMILES notation for (4-methoxy-2-methylbutyl) pentyl sulfite?
The canonical SMILES for (4-methoxy-2-methylbutyl) pentyl sulfite is CCCCCOS(=O)OCC(C)CCOC.
What is the InChIKey of (4-methoxy-2-methylbutyl) pentyl sulfite?
The InChIKey is OACFAXRWRUIMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O4S/c1-4-5-6-8-14-16(12)15-10-11(2)7-9-13-3/h11H,4-10H2,1-3H3.
What are the key properties of (4-methoxy-2-methylbutyl) pentyl sulfite?
(4-methoxy-2-methylbutyl) pentyl sulfite has a molecular weight of 252.38 g/mol, XLogP of 2.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methylbutyl) pentyl sulfite is sourced from PubChem (CID 6421002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).