1,1-dimethoxy-3-methylsulfanylpropan-2-ol

C6H14O3S — CID 10397156

IUPAC1,1-dimethoxy-3-methylsulfanylpropan-2-ol
SMILESCOC(OC)C(O)CSC
InChIInChI=1S/C6H14O3S/c1-8-6(9-2)5(7)4-10-3/h5-7H,4H2,1-3H3
InChIKeyYFAGDTBPTFUYJO-UHFFFAOYSA-N
MW166.24 g/mol
LogP0.33
Rot. Bonds5

About 1,1-dimethoxy-3-methylsulfanylpropan-2-ol

1,1-dimethoxy-3-methylsulfanylpropan-2-ol (PubChem CID 10397156) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 1,1-dimethoxy-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1,1-dimethoxy-3-methylsulfanylpropan-2-ol
PubChem CID10397156
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name1,1-dimethoxy-3-methylsulfanylpropan-2-ol
SMILESCOC(OC)C(O)CSC
InChIInChI=1S/C6H14O3S/c1-8-6(9-2)5(7)4-10-3/h5-7H,4H2,1-3H3
InChIKeyYFAGDTBPTFUYJO-UHFFFAOYSA-N
XLogP0.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-Hydroxy-3-methylsulfanylpropoxy)methoxy]-3-methylsulfanylpropan-2-ol
CID 18341900
2-(2-Methylsulfanylethyl)-1,3-dioxolan-4-ol
CID 19861962
[2-(2-Methylsulfanylethyl)-1,3-dioxolan-4-yl]methanol
CID 54234311
1-Methoxy-3-methylsulfanylpropan-2-ol
CID 63930061
1,3-Oxathiolan-5-ylmethanediol
CID 67193768
1-(1,3-Dioxolan-2-yl)-2-ethylsulfanylethanol
CID 67657900
3-(2,2-Dimethoxyethylsulfanyl)propane-1,2-diol
CID 79670058
1-(2,2-Dimethoxyethylsulfanyl)propan-2-ol
CID 87573723
1,1-Diethoxy-3-(ethylsulfanyl)-2-propanol
CID 89106797
2-(1-Hydroxyethyl)-1,3-oxathiolan-5-ol
CID 174976889
[(2S,6S)-6-methoxy-1,4-oxathian-2-yl]methanol
CID 23262042
[(2R,6S)-6-methoxy-1,4-oxathian-2-yl]methanol
CID 23262043

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1,1-dimethoxy-3-methylsulfanylpropan-2-ol (CID 10397156) is 1,1-dimethoxy-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1,1-dimethoxy-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1,1-dimethoxy-3-methylsulfanylpropan-2-ol is COC(OC)C(O)CSC.
What is the InChIKey of 1,1-dimethoxy-3-methylsulfanylpropan-2-ol?
The InChIKey is YFAGDTBPTFUYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-8-6(9-2)5(7)4-10-3/h5-7H,4H2,1-3H3.
What are the key properties of 1,1-dimethoxy-3-methylsulfanylpropan-2-ol?
1,1-dimethoxy-3-methylsulfanylpropan-2-ol has a molecular weight of 166.24 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 10397156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).