3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol

C8H18O4S2 — CID 58738827

IUPAC3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol
SMILESOC(O)CCSCCSCCC(O)O
InChIInChI=1S/C8H18O4S2/c9-7(10)1-3-13-5-6-14-4-2-8(11)12/h7-12H,1-6H2
InChIKeyMDKZXTVDKHNACA-UHFFFAOYSA-N
MW242.36 g/mol
LogP-0.15
Rot. Bonds9

About 3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol

3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol (PubChem CID 58738827) has the molecular formula C8H18O4S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol.

Molecular Properties

Compound Name3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol
PubChem CID58738827
Molecular FormulaC8H18O4S2
Molecular Weight242.36 g/mol
Exact Mass242.06
IUPAC Name3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol
SMILESOC(O)CCSCCSCCC(O)O
InChIInChI=1S/C8H18O4S2/c9-7(10)1-3-13-5-6-14-4-2-8(11)12/h7-12H,1-6H2
InChIKeyMDKZXTVDKHNACA-UHFFFAOYSA-N
XLogP-0.15
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-Bis(2-hydroxyethylthio)butane
CID 81927
1-Propanol, 3,3'-[1,2-ethanediylbis(thio)]bis-
CID 548322
3-Di-hydroxy propyl mercaptide
CID 88747632
3-((4-((3-Hydroxypropyl)thio)butyl)thio)-1-propanol
CID 373737
3-[3-(3-Hydroxypropylsulfanyl)propylsulfanyl]propan-1-ol
CID 12513960
1-(2-Hydroxyethylthio)-4-(2-hydroxyethyldithio)butane
CID 91750946
3-[5-(3-Hydroxypropylsulfanyl)pentylsulfanyl]propan-1-ol
CID 19065809
1,4-Dithian-2-ylmethanediol
CID 19094507
2,3-Bis(2-hydroxyethylsulfanyl)propan-1-ol
CID 19777080
4-[3-(4-Hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol
CID 19812495
2-(2-Hydroxyethylsulfanyl)ethanol;2-(1-hydroxypropan-2-ylsulfanyl)propan-1-ol
CID 20139538
1,2,3-Tris(2-hydroxyethylthio)propane
CID 20351952

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol?
The IUPAC name of 3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol (CID 58738827) is 3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol.
What is the SMILES notation for 3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol?
The canonical SMILES for 3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol is OC(O)CCSCCSCCC(O)O.
What is the InChIKey of 3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol?
The InChIKey is MDKZXTVDKHNACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S2/c9-7(10)1-3-13-5-6-14-4-2-8(11)12/h7-12H,1-6H2.
What are the key properties of 3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol?
3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol has a molecular weight of 242.36 g/mol, XLogP of -0.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-dihydroxypropylsulfanyl)ethylsulfanyl]propane-1,1-diol is sourced from PubChem (CID 58738827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).