4-methylpentyl propan-2-yl sulfite

C9H20O3S — CID 6420407

IUPAC4-methylpentyl propan-2-yl sulfite
SMILESCC(C)CCCOS(=O)OC(C)C
InChIInChI=1S/C9H20O3S/c1-8(2)6-5-7-11-13(10)12-9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyWQHDGARLRSREJE-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.44
Rot. Bonds7

About 4-methylpentyl propan-2-yl sulfite

4-methylpentyl propan-2-yl sulfite (PubChem CID 6420407) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 4-methylpentyl propan-2-yl sulfite.

Molecular Properties

Compound Name4-methylpentyl propan-2-yl sulfite
PubChem CID6420407
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name4-methylpentyl propan-2-yl sulfite
SMILESCC(C)CCCOS(=O)OC(C)C
InChIInChI=1S/C9H20O3S/c1-8(2)6-5-7-11-13(10)12-9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyWQHDGARLRSREJE-UHFFFAOYSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.44
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 4-methylpentyl propan-2-yl sulfite?
The IUPAC name of 4-methylpentyl propan-2-yl sulfite (CID 6420407) is 4-methylpentyl propan-2-yl sulfite.
What is the SMILES notation for 4-methylpentyl propan-2-yl sulfite?
The canonical SMILES for 4-methylpentyl propan-2-yl sulfite is CC(C)CCCOS(=O)OC(C)C.
What is the InChIKey of 4-methylpentyl propan-2-yl sulfite?
The InChIKey is WQHDGARLRSREJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-8(2)6-5-7-11-13(10)12-9(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-methylpentyl propan-2-yl sulfite?
4-methylpentyl propan-2-yl sulfite has a molecular weight of 208.32 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl propan-2-yl sulfite is sourced from PubChem (CID 6420407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).