1-chlorobutane-1,4-disulfinate

C4H7ClO4S2-2 — CID 175047226

IUPAC1-chlorobutane-1,4-disulfinate
SMILESO=S([O-])CCCC(Cl)S(=O)[O-]
InChIInChI=1S/C4H9ClO4S2/c5-4(11(8)9)2-1-3-10(6)7/h4H,1-3H2,(H,6,7)(H,8,9)/p-2
InChIKeyFHDJNJDWJZIVRR-UHFFFAOYSA-L
MW218.68 g/mol
LogP0.09
Rot. Bonds5

About 1-chlorobutane-1,4-disulfinate

1-chlorobutane-1,4-disulfinate (PubChem CID 175047226) has the molecular formula C4H7ClO4S2-2 and a molecular weight of 218.68 g/mol. Its IUPAC name is 1-chlorobutane-1,4-disulfinate.

Molecular Properties

Compound Name1-chlorobutane-1,4-disulfinate
PubChem CID175047226
Molecular FormulaC4H7ClO4S2-2
Molecular Weight218.68 g/mol
Exact Mass217.95
IUPAC Name1-chlorobutane-1,4-disulfinate
SMILESO=S([O-])CCCC(Cl)S(=O)[O-]
InChIInChI=1S/C4H9ClO4S2/c5-4(11(8)9)2-1-3-10(6)7/h4H,1-3H2,(H,6,7)(H,8,9)/p-2
InChIKeyFHDJNJDWJZIVRR-UHFFFAOYSA-L
XLogP0.09
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)-1-chloropropane-1-sulfinate
CID 175248093
4-chloro-4-(4-fluorobutylsulfonyl)butane-1-sulfinate
CID 57242914
(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate
CID 174658815
10-methylundecane-1-sulfinate
CID 175520808
sodium 4-chlorobutane-1-sulfinate
CID 23688752
6-chlorohexane-1-sulfinate
CID 57263449
4,4-diphenylbutane-1-sulfinate
CID 67315060
6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfinate
CID 162540797
3-[chloro(dimethyl)silyl]propane-1-sulfinate
CID 25234185
sodium 4-sulfanylbutane-1-sulfinate
CID 23722646
sodium nonane-1-sulfinate
CID 86740195
lithium octadecane-1-sulfinate
CID 23714371

Frequently Asked Questions

What is the IUPAC name of 1-chlorobutane-1,4-disulfinate?
The IUPAC name of 1-chlorobutane-1,4-disulfinate (CID 175047226) is 1-chlorobutane-1,4-disulfinate.
What is the SMILES notation for 1-chlorobutane-1,4-disulfinate?
The canonical SMILES for 1-chlorobutane-1,4-disulfinate is O=S([O-])CCCC(Cl)S(=O)[O-].
What is the InChIKey of 1-chlorobutane-1,4-disulfinate?
The InChIKey is FHDJNJDWJZIVRR-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H9ClO4S2/c5-4(11(8)9)2-1-3-10(6)7/h4H,1-3H2,(H,6,7)(H,8,9)/p-2.
What are the key properties of 1-chlorobutane-1,4-disulfinate?
1-chlorobutane-1,4-disulfinate has a molecular weight of 218.68 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutane-1,4-disulfinate is sourced from PubChem (CID 175047226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).