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

C4H10O3S — CID 87475108

IUPAC3-(sulfanylmethoxy)propane-1,2-diol
SMILESOCC(O)COCS
InChIInChI=1S/C4H10O3S/c5-1-4(6)2-7-3-8/h4-6,8H,1-3H2
InChIKeyPORRKLZQKGCWMX-UHFFFAOYSA-N
MW138.19 g/mol
LogP-0.76
Rot. Bonds4

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

3-(sulfanylmethoxy)propane-1,2-diol (PubChem CID 87475108) has the molecular formula C4H10O3S and a molecular weight of 138.19 g/mol. Its IUPAC name is 3-(sulfanylmethoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(sulfanylmethoxy)propane-1,2-diol
PubChem CID87475108
Molecular FormulaC4H10O3S
Molecular Weight138.19 g/mol
Exact Mass138.04
IUPAC Name3-(sulfanylmethoxy)propane-1,2-diol
SMILESOCC(O)COCS
InChIInChI=1S/C4H10O3S/c5-1-4(6)2-7-3-8/h4-6,8H,1-3H2
InChIKeyPORRKLZQKGCWMX-UHFFFAOYSA-N
XLogP-0.76
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
CID 87090459
magnesium;3-(2,3-dihydroxypropoxy)propane-1,2-diol;dichloride
CID 174372262
3-(2,3-dihydroxypropoxymethoxy)propane-1,2-diol
CID 59854090
3-(2-amino-2-hydroxyethoxy)propane-1,2-diol
CID 87602858
3-[2-(2,3-dihydroxypropoxy)-3-sulfanylpropoxy]propane-1,2-diol
CID 57044013
3-(2,3-dihydroxypropoxy)propane-1,2-diol;formic acid
CID 174848514
2,3-dihydroxypropyl (3R)-4-(2,3-dihydroxypropoxy)-3-hydroxybutanoate
CID 175521399
sodium;3-ethoxypropane-1,2-diol;hydride
CID 173234204
3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methylpropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 54295342
3-[3-(2,3-dihydroxypropoxy)-2-[[3-(2,3-dihydroxypropoxy)-2,2-bis(2,3-dihydroxypropoxymethyl)propoxy]methyl]-2-(2,3-dihydroxypropoxymethyl)propoxy]propane-1,2-diol
CID 137404860
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
methane;3-prop-2-enoxypropane-1,2-diol
CID 174709121

Frequently Asked Questions

What is the IUPAC name of 3-(sulfanylmethoxy)propane-1,2-diol?
The IUPAC name of 3-(sulfanylmethoxy)propane-1,2-diol (CID 87475108) is 3-(sulfanylmethoxy)propane-1,2-diol.
What is the SMILES notation for 3-(sulfanylmethoxy)propane-1,2-diol?
The canonical SMILES for 3-(sulfanylmethoxy)propane-1,2-diol is OCC(O)COCS.
What is the InChIKey of 3-(sulfanylmethoxy)propane-1,2-diol?
The InChIKey is PORRKLZQKGCWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S/c5-1-4(6)2-7-3-8/h4-6,8H,1-3H2.
What are the key properties of 3-(sulfanylmethoxy)propane-1,2-diol?
3-(sulfanylmethoxy)propane-1,2-diol has a molecular weight of 138.19 g/mol, XLogP of -0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfanylmethoxy)propane-1,2-diol is sourced from PubChem (CID 87475108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).