butyl pentyl sulfite

C9H20O3S — CID 6420768

IUPACbutyl pentyl sulfite
SMILESCCCCCOS(=O)OCCCC
InChIInChI=1S/C9H20O3S/c1-3-5-7-9-12-13(10)11-8-6-4-2/h3-9H2,1-2H3
InChIKeyDHSCAVJRDJAURV-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.59
Rot. Bonds9

About butyl pentyl sulfite

butyl pentyl sulfite (PubChem CID 6420768) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is butyl pentyl sulfite.

Molecular Properties

Compound Namebutyl pentyl sulfite
PubChem CID6420768
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Namebutyl pentyl sulfite
SMILESCCCCCOS(=O)OCCCC
InChIInChI=1S/C9H20O3S/c1-3-5-7-9-12-13(10)11-8-6-4-2/h3-9H2,1-2H3
InChIKeyDHSCAVJRDJAURV-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.59
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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Related Compounds

butyl tetradecyl sulfite
CID 6420804
pentadecyl pentyl sulfite
CID 6421054
pentyl undecyl sulfite
CID 6421050
ethyl hexyl sulfite
CID 87282770
chloro octyl sulfite
CID 19822778
decyl prop-2-ynyl sulfite
CID 98531560
butyl sulfino sulfite
CID 152733592
nonadecyl hydrogen sulfite
CID 57310669
heptadecyl hydrogen sulfite
CID 57062838
(4-methoxy-2-methylbutyl) undecyl sulfite
CID 6421838
methane;octyl sulfite
CID 159287523
lithium;dodecyl sulfite;hydride
CID 174417370

Frequently Asked Questions

What is the IUPAC name of butyl pentyl sulfite?
The IUPAC name of butyl pentyl sulfite (CID 6420768) is butyl pentyl sulfite.
What is the SMILES notation for butyl pentyl sulfite?
The canonical SMILES for butyl pentyl sulfite is CCCCCOS(=O)OCCCC.
What is the InChIKey of butyl pentyl sulfite?
The InChIKey is DHSCAVJRDJAURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-3-5-7-9-12-13(10)11-8-6-4-2/h3-9H2,1-2H3.
What are the key properties of butyl pentyl sulfite?
butyl pentyl sulfite has a molecular weight of 208.32 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl pentyl sulfite is sourced from PubChem (CID 6420768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).