1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol

C6H14O2S2 — CID 88843555

IUPAC1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol
SMILESCSCCSC(O)C(C)O
InChIInChI=1S/C6H14O2S2/c1-5(7)6(8)10-4-3-9-2/h5-8H,3-4H2,1-2H3
InChIKeyACAGJCGIRBSATP-UHFFFAOYSA-N
MW182.31 g/mol
LogP0.78
Rot. Bonds5

About 1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol

1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol (PubChem CID 88843555) has the molecular formula C6H14O2S2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol
PubChem CID88843555
Molecular FormulaC6H14O2S2
Molecular Weight182.31 g/mol
Exact Mass182.04
IUPAC Name1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol
SMILESCSCCSC(O)C(C)O
InChIInChI=1S/C6H14O2S2/c1-5(7)6(8)10-4-3-9-2/h5-8H,3-4H2,1-2H3
InChIKeyACAGJCGIRBSATP-UHFFFAOYSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethylsulfanylpropane-1,2-diol
CID 87617073
3-methylsulfanylpropane-1,1-diol;hydrate
CID 162477816
N-methyl-N-(2-methylsulfanylethylsulfanyl)propan-2-amine
CID 130411530
2-methylsulfanylethyl (2R)-2-hydroxypropanoate
CID 130750231
(2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol
CID 55300966
(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol
CID 122598637
1-[methyl(3-methylsulfanylpropyl)amino]propan-2-ol
CID 115665602
(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042
2-(3-hydroxybutan-2-yloxy)-5-methylsulfanylpentanoic acid
CID 103377975
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 87262145
promethium;propan-2-ol
CID 174475698
2-(2-methylsulfanylethylsulfanyl)ethanol
CID 15150064

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol?
The IUPAC name of 1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol (CID 88843555) is 1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol is CSCCSC(O)C(C)O.
What is the InChIKey of 1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol?
The InChIKey is ACAGJCGIRBSATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S2/c1-5(7)6(8)10-4-3-9-2/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol?
1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol has a molecular weight of 182.31 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 88843555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).