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

C4H10O3S — CID 87448610

IUPAC2-(sulfanylmethoxy)propane-1,3-diol
SMILESOCC(CO)OCS
InChIInChI=1S/C4H10O3S/c5-1-4(2-6)7-3-8/h4-6,8H,1-3H2
InChIKeyKKIFQGOPVUAKBX-UHFFFAOYSA-N
MW138.19 g/mol
LogP-0.76
Rot. Bonds4

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

2-(sulfanylmethoxy)propane-1,3-diol (PubChem CID 87448610) has the molecular formula C4H10O3S and a molecular weight of 138.19 g/mol. Its IUPAC name is 2-(sulfanylmethoxy)propane-1,3-diol.

Molecular Properties

Compound Name2-(sulfanylmethoxy)propane-1,3-diol
PubChem CID87448610
Molecular FormulaC4H10O3S
Molecular Weight138.19 g/mol
Exact Mass138.04
IUPAC Name2-(sulfanylmethoxy)propane-1,3-diol
SMILESOCC(CO)OCS
InChIInChI=1S/C4H10O3S/c5-1-4(2-6)7-3-8/h4-6,8H,1-3H2
InChIKeyKKIFQGOPVUAKBX-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

2-(hydroxymethoxy)propane-1,3-diol
CID 59644967
2-(2-hydroxyethoxy)propane-1,3-diol
CID 19067848
2-[2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]propane-1,3-diol
CID 134863100
carbonic acid;2-ethoxypropane-1,3-diol
CID 175422223
2-[2-[2-[2-[3-[1-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]-3-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropan-2-yl]oxypropan-2-yl]oxy-2-[3-(1,3-dihydroxypropan-2-yloxy)-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]propane-1,3-diol
CID 89349229
(2S)-2-ethoxybutan-1-ol
CID 89167253
1,3-dihydroxypropan-2-yloxymethoxy-hydroxy-oxophosphanium
CID 88620344
2-hexadecoxypropane-1,3-diol
CID 12924931
2-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propane-1,3-diol
CID 134863020
2-(4-methylpentoxy)propane-1,3-diol
CID 141356566
2-trihydroxysilyloxypropane-1,3-diol
CID 19856836
3-(sulfanylmethoxy)propane-1,2-diol
CID 87475108

Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethoxy)propane-1,3-diol?
The IUPAC name of 2-(sulfanylmethoxy)propane-1,3-diol (CID 87448610) is 2-(sulfanylmethoxy)propane-1,3-diol.
What is the SMILES notation for 2-(sulfanylmethoxy)propane-1,3-diol?
The canonical SMILES for 2-(sulfanylmethoxy)propane-1,3-diol is OCC(CO)OCS.
What is the InChIKey of 2-(sulfanylmethoxy)propane-1,3-diol?
The InChIKey is KKIFQGOPVUAKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S/c5-1-4(2-6)7-3-8/h4-6,8H,1-3H2.
What are the key properties of 2-(sulfanylmethoxy)propane-1,3-diol?
2-(sulfanylmethoxy)propane-1,3-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 2-(sulfanylmethoxy)propane-1,3-diol is sourced from PubChem (CID 87448610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).