3-(3-methoxypropylsulfanyl)propane-1,2-diol

C7H16O3S — CID 79683108

IUPAC3-(3-methoxypropylsulfanyl)propane-1,2-diol
SMILESCOCCCSCC(O)CO
InChIInChI=1S/C7H16O3S/c1-10-3-2-4-11-6-7(9)5-8/h7-9H,2-6H2,1H3
InChIKeyIJEQCEPLFDRTHA-UHFFFAOYSA-N
MW180.27 g/mol
LogP0.11
Rot. Bonds7

About 3-(3-methoxypropylsulfanyl)propane-1,2-diol

3-(3-methoxypropylsulfanyl)propane-1,2-diol (PubChem CID 79683108) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-methoxypropylsulfanyl)propane-1,2-diol
PubChem CID79683108
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name3-(3-methoxypropylsulfanyl)propane-1,2-diol
SMILESCOCCCSCC(O)CO
InChIInChI=1S/C7H16O3S/c1-10-3-2-4-11-6-7(9)5-8/h7-9H,2-6H2,1H3
InChIKeyIJEQCEPLFDRTHA-UHFFFAOYSA-N
XLogP0.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-((2-Hydroxyethyl)thio)propan-2-ol
CID 110919
2-Propanol, 1,1'-thiobis-
CID 95454
1-(Butylsulfanyl)propan-2-ol
CID 3041052
cis-3,4-Dihydroxythiolane
CID 15869436
3-Ethylthiopropane-1,2-diol
CID 108509
3-(Methylthio)-1,2-propanediol
CID 90802
Tetrahydro-3,4-thiophenediol
CID 19596996
4-Methylthiobutane-1,2-diol
CID 191434
Sulfide, bis(2-hydroxybutyl)
CID 548436
3-(Butylthio)propane-1,2-diol
CID 3020344
3-((2-Hydroxyethyl)thio)-1,2-propanediol
CID 102626
(R)-4-(methylthio)1,2-butanediol
CID 10920564

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(3-methoxypropylsulfanyl)propane-1,2-diol (CID 79683108) is 3-(3-methoxypropylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(3-methoxypropylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(3-methoxypropylsulfanyl)propane-1,2-diol is COCCCSCC(O)CO.
What is the InChIKey of 3-(3-methoxypropylsulfanyl)propane-1,2-diol?
The InChIKey is IJEQCEPLFDRTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-10-3-2-4-11-6-7(9)5-8/h7-9H,2-6H2,1H3.
What are the key properties of 3-(3-methoxypropylsulfanyl)propane-1,2-diol?
3-(3-methoxypropylsulfanyl)propane-1,2-diol has a molecular weight of 180.27 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 79683108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).