butyl sulfino sulfite

C4H10O5S2 — CID 152733592

IUPACbutyl sulfino sulfite
SMILESCCCCOS(=O)OS(=O)O
InChIInChI=1S/C4H10O5S2/c1-2-3-4-8-11(7)9-10(5)6/h2-4H2,1H3,(H,5,6)
InChIKeyZYDAOXYIAYUHSJ-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.54
Rot. Bonds6

About butyl sulfino sulfite

butyl sulfino sulfite (PubChem CID 152733592) has the molecular formula C4H10O5S2 and a molecular weight of 202.25 g/mol. Its IUPAC name is butyl sulfino sulfite.

Molecular Properties

Compound Namebutyl sulfino sulfite
PubChem CID152733592
Molecular FormulaC4H10O5S2
Molecular Weight202.25 g/mol
Exact Mass202.00
IUPAC Namebutyl sulfino sulfite
SMILESCCCCOS(=O)OS(=O)O
InChIInChI=1S/C4H10O5S2/c1-2-3-4-8-11(7)9-10(5)6/h2-4H2,1H3,(H,5,6)
InChIKeyZYDAOXYIAYUHSJ-UHFFFAOYSA-N
XLogP0.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl pentyl sulfite
CID 6420768
butyl tetradecyl sulfite
CID 6420804
heptadecyl hydrogen sulfite
CID 57062838
nonadecyl hydrogen sulfite
CID 57310669
pentadecyl pentyl sulfite
CID 6421054
pentyl undecyl sulfite
CID 6421050
ethyl hexyl sulfite
CID 87282770
chloro octyl sulfite
CID 19822778
1-tert-butylperoxyhexane;sulfino hydrogen sulfite
CID 175112722
dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid
CID 175377714
butan-1-ol;sulfurous acid
CID 88820964
decyl prop-2-ynyl sulfite
CID 98531560

Frequently Asked Questions

What is the IUPAC name of butyl sulfino sulfite?
The IUPAC name of butyl sulfino sulfite (CID 152733592) is butyl sulfino sulfite.
What is the SMILES notation for butyl sulfino sulfite?
The canonical SMILES for butyl sulfino sulfite is CCCCOS(=O)OS(=O)O.
What is the InChIKey of butyl sulfino sulfite?
The InChIKey is ZYDAOXYIAYUHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O5S2/c1-2-3-4-8-11(7)9-10(5)6/h2-4H2,1H3,(H,5,6).
What are the key properties of butyl sulfino sulfite?
butyl sulfino sulfite has a molecular weight of 202.25 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl sulfino sulfite is sourced from PubChem (CID 152733592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).