butyl butane-1-sulfinate

C8H18O2S — CID 14747175

IUPACbutyl butane-1-sulfinate
SMILESCCCCOS(=O)CCCC
InChIInChI=1S/C8H18O2S/c1-3-5-7-10-11(9)8-6-4-2/h3-8H2,1-2H3
InChIKeyGEVJZNUPFKECNB-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.27
Rot. Bonds7

About butyl butane-1-sulfinate

butyl butane-1-sulfinate (PubChem CID 14747175) has the molecular formula C8H18O2S and a molecular weight of 178.30 g/mol. Its IUPAC name is butyl butane-1-sulfinate.

Molecular Properties

Compound Namebutyl butane-1-sulfinate
PubChem CID14747175
Molecular FormulaC8H18O2S
Molecular Weight178.30 g/mol
Exact Mass178.10
IUPAC Namebutyl butane-1-sulfinate
SMILESCCCCOS(=O)CCCC
InChIInChI=1S/C8H18O2S/c1-3-5-7-10-11(9)8-6-4-2/h3-8H2,1-2H3
InChIKeyGEVJZNUPFKECNB-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 butyl butane-1-sulfinate?
The IUPAC name of butyl butane-1-sulfinate (CID 14747175) is butyl butane-1-sulfinate.
What is the SMILES notation for butyl butane-1-sulfinate?
The canonical SMILES for butyl butane-1-sulfinate is CCCCOS(=O)CCCC.
What is the InChIKey of butyl butane-1-sulfinate?
The InChIKey is GEVJZNUPFKECNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S/c1-3-5-7-10-11(9)8-6-4-2/h3-8H2,1-2H3.
What are the key properties of butyl butane-1-sulfinate?
butyl butane-1-sulfinate has a molecular weight of 178.30 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl butane-1-sulfinate is sourced from PubChem (CID 14747175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).