2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol

C9H20O2S5 — CID 141470064

IUPAC2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol
SMILESOC(O)CSCC(CSCCS)SCCS
InChIInChI=1S/C9H20O2S5/c10-9(11)7-15-6-8(16-4-2-13)5-14-3-1-12/h8-13H,1-7H2
InChIKeyBMQADWJYBIPUAU-UHFFFAOYSA-N
MW320.59 g/mol
LogP1.72
Rot. Bonds11

About 2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol

2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol (PubChem CID 141470064) has the molecular formula C9H20O2S5 and a molecular weight of 320.59 g/mol. Its IUPAC name is 2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol
PubChem CID141470064
Molecular FormulaC9H20O2S5
Molecular Weight320.59 g/mol
Exact Mass320.01
IUPAC Name2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol
SMILESOC(O)CSCC(CSCCS)SCCS
InChIInChI=1S/C9H20O2S5/c10-9(11)7-15-6-8(16-4-2-13)5-14-3-1-12/h8-13H,1-7H2
InChIKeyBMQADWJYBIPUAU-UHFFFAOYSA-N
XLogP1.72
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.59
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,4-Bis(2-hydroxyethylthio)butane
CID 81927
1-(2-Hydroxyethylthio)-4-(2-hydroxyethyldithio)butane
CID 91750946
1,2,3-Tris(2-hydroxyethylthio)propane
CID 20351952
2-[2-(2-Ethylsulfanylethylsulfanyl)ethylsulfanyl]ethane-1,1-diol
CID 21255794
3,6,10,13-Tetrathiapentadecane-1,15-diol
CID 22266925
2-[2-(2-Hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethanol
CID 22369240
2-[2,3,4-Tris(2-hydroxyethylsulfanyl)butylsulfanyl]ethanol
CID 54291740
2-[3-[2,3-Bis(2-hydroxyethylsulfanyl)propylsulfanyl]-2-(2-hydroxyethylsulfanyl)propyl]sulfanylethanol
CID 54324884
3-[2-(3,3-Dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol
CID 58738827
2-[1-Sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylethanol
CID 132201490
2-[2-[1-(2-Hydroxyethylsulfanyl)-3-sulfanylpropan-2-yl]sulfanyl-3-sulfanylpropyl]sulfanylethanol
CID 135339652
2-[1-[2-(2-Hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanyl-3-sulfanylpropan-2-yl]sulfanylethanol
CID 135339684

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol?
The IUPAC name of 2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol (CID 141470064) is 2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol.
What is the SMILES notation for 2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol?
The canonical SMILES for 2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol is OC(O)CSCC(CSCCS)SCCS.
What is the InChIKey of 2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol?
The InChIKey is BMQADWJYBIPUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S5/c10-9(11)7-15-6-8(16-4-2-13)5-14-3-1-12/h8-13H,1-7H2.
What are the key properties of 2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol?
2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol has a molecular weight of 320.59 g/mol, XLogP of 1.72, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol is sourced from PubChem (CID 141470064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).