3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate

C5H11O2S4- — CID 175057338

IUPAC3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate
SMILESO=S([O-])CCC(S)SCCS
InChIInChI=1S/C5H12O2S4/c6-11(7)4-1-5(9)10-3-2-8/h5,8-9H,1-4H2,(H,6,7)/p-1
InChIKeyRXHOGPYAWXOYQT-UHFFFAOYSA-M
MW231.41 g/mol
LogP1.17
Rot. Bonds6

About 3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate

3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate (PubChem CID 175057338) has the molecular formula C5H11O2S4- and a molecular weight of 231.41 g/mol. Its IUPAC name is 3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate.

Molecular Properties

Compound Name3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate
PubChem CID175057338
Molecular FormulaC5H11O2S4-
Molecular Weight231.41 g/mol
Exact Mass230.96
IUPAC Name3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate
SMILESO=S([O-])CCC(S)SCCS
InChIInChI=1S/C5H12O2S4/c6-11(7)4-1-5(9)10-3-2-8/h5,8-9H,1-4H2,(H,6,7)/p-1
InChIKeyRXHOGPYAWXOYQT-UHFFFAOYSA-M
XLogP1.17
TPSA40.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylethanesulfinate
CID 15646737
3-sulfanyl-3-(2-sulfanylethylsulfanyl)propanethial
CID 87129679
sodium 4-sulfanylbutane-1-sulfinate
CID 23722646
1,3-bis(2-sulfanylethylsulfanyl)propane-1,2,3-trithiol
CID 172838322
disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 140807817
5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol
CID 154945571
sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate
CID 134994757
1-chlorobutane-1,4-disulfinate
CID 175047226
10-methylundecane-1-sulfinate
CID 175520808
2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol
CID 87106223
3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol
CID 158677450
1-hexadecylsulfanyldodecane-1-thiol
CID 90761073

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate?
The IUPAC name of 3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate (CID 175057338) is 3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate.
What is the SMILES notation for 3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate?
The canonical SMILES for 3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate is O=S([O-])CCC(S)SCCS.
What is the InChIKey of 3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate?
The InChIKey is RXHOGPYAWXOYQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O2S4/c6-11(7)4-1-5(9)10-3-2-8/h5,8-9H,1-4H2,(H,6,7)/p-1.
What are the key properties of 3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate?
3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate has a molecular weight of 231.41 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate is sourced from PubChem (CID 175057338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).