2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol

C10H22O5S2 — CID 87063717

IUPAC2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol
SMILESOCC(CO)(CS)COCC(CO)(CO)CS
InChIInChI=1S/C10H22O5S2/c11-1-9(2-12,7-16)5-15-6-10(3-13,4-14)8-17/h11-14,16-17H,1-8H2
InChIKeyOFLBDJHNDQTPLH-UHFFFAOYSA-N
MW286.42 g/mol
LogP-1.20
Rot. Bonds10

About 2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol

2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol (PubChem CID 87063717) has the molecular formula C10H22O5S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol
PubChem CID87063717
Molecular FormulaC10H22O5S2
Molecular Weight286.42 g/mol
Exact Mass286.09
IUPAC Name2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol
SMILESOCC(CO)(CS)COCC(CO)(CO)CS
InChIInChI=1S/C10H22O5S2/c11-1-9(2-12,7-16)5-15-6-10(3-13,4-14)8-17/h11-14,16-17H,1-8H2
InChIKeyOFLBDJHNDQTPLH-UHFFFAOYSA-N
XLogP-1.20
TPSA90.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 5-1.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[Bis(sulfanyl)-sulfanyloxymethyl]-2-(hydroxymethyl)-1-sulfanylpropane-1,3-diol
CID 21523671
[2-(Hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
CID 21900709
[2,2-Bis(hydroxymethyl)-3-(2-sulfanylacetyl)oxypropyl] 2-sulfanylacetate
CID 21976263
2,2-Bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)propanedithioic acid
CID 22025790
3-(1-Sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol
CID 56984887
3-(3-Sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol
CID 57023727
3-[2-(3-Hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol
CID 58021128
3-[3-(3-Sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propoxy]propan-1-ol
CID 58021129
3-[2,2-Bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol
CID 58021130
2-(Propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol
CID 59271072
2-[3-(2-Sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol
CID 59821474
2,2-Bis[(3-sulfanylpropoxy)methyl]butan-1-ol
CID 71444026

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol?
The IUPAC name of 2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol (CID 87063717) is 2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol?
The canonical SMILES for 2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol is OCC(CO)(CS)COCC(CO)(CO)CS.
What is the InChIKey of 2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol?
The InChIKey is OFLBDJHNDQTPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O5S2/c11-1-9(2-12,7-16)5-15-6-10(3-13,4-14)8-17/h11-14,16-17H,1-8H2.
What are the key properties of 2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol?
2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol has a molecular weight of 286.42 g/mol, XLogP of -1.20, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol is sourced from PubChem (CID 87063717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).