2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol

C12H26O2S4 — CID 154512556

IUPAC2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol
SMILESCCSCCCSCCSCCCSCC(O)O
InChIInChI=1S/C12H26O2S4/c1-2-15-5-3-6-16-9-10-17-7-4-8-18-11-12(13)14/h12-14H,2-11H2,1H3
InChIKeyQNAYMWSKPOUPJF-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.03
Rot. Bonds14

About 2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol

2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol (PubChem CID 154512556) has the molecular formula C12H26O2S4 and a molecular weight of 330.61 g/mol. Its IUPAC name is 2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol
PubChem CID154512556
Molecular FormulaC12H26O2S4
Molecular Weight330.61 g/mol
Exact Mass330.08
IUPAC Name2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol
SMILESCCSCCCSCCSCCCSCC(O)O
InChIInChI=1S/C12H26O2S4/c1-2-15-5-3-6-16-9-10-17-7-4-8-18-11-12(13)14/h12-14H,2-11H2,1H3
InChIKeyQNAYMWSKPOUPJF-UHFFFAOYSA-N
XLogP3.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.03
H-Bond Donors ≤ 52
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-ethylsulfanyl-2-[2-[2-(2-ethylsulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethane
CID 121008102
2-[2-(2-ethylsulfanylethylsulfanyl)ethylsulfanyl]-1-(2-hydroxyethylsulfanyl)ethanol
CID 172766177
1,1-dibromo-2-(2-ethylsulfanylethylsulfanyl)ethane
CID 56988774
2-(6-ethylsulfanylhexylsulfanyl)ethane-1,1-diamine
CID 20538545
2-(2-ethylsulfanylethylsulfanyl)ethanol
CID 528228
2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol
CID 134444307
5-ethylsulfanyl-2-hydroxypentanoic acid
CID 87148073
5-(3-ethylsulfanylpropylsulfanyl)pent-1-ene
CID 11820260
5-ethylsulfanyl-2-hydroxypentanamide
CID 141016967
1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole
CID 126833158
(2S)-1-ethylsulfanylpropan-2-ol
CID 10866320
1-ethylsulfanyl-3-fluoropropane
CID 59155014

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol?
The IUPAC name of 2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol (CID 154512556) is 2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol.
What is the SMILES notation for 2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol?
The canonical SMILES for 2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol is CCSCCCSCCSCCCSCC(O)O.
What is the InChIKey of 2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol?
The InChIKey is QNAYMWSKPOUPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S4/c1-2-15-5-3-6-16-9-10-17-7-4-8-18-11-12(13)14/h12-14H,2-11H2,1H3.
What are the key properties of 2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol?
2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol has a molecular weight of 330.61 g/mol, XLogP of 3.03, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol is sourced from PubChem (CID 154512556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).