2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol

C8H18O4S3 — CID 90122423

IUPAC2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol
SMILESOCC(CO)(CO)COCCC(S)(S)S
InChIInChI=1S/C8H18O4S3/c9-3-7(4-10,5-11)6-12-2-1-8(13,14)15/h9-11,13-15H,1-6H2
InChIKeyJJAVEUJVLVXNDH-UHFFFAOYSA-N
MW274.43 g/mol
LogP-0.20
Rot. Bonds8

About 2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol

2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol (PubChem CID 90122423) has the molecular formula C8H18O4S3 and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol
PubChem CID90122423
Molecular FormulaC8H18O4S3
Molecular Weight274.43 g/mol
Exact Mass274.04
IUPAC Name2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol
SMILESOCC(CO)(CO)COCCC(S)(S)S
InChIInChI=1S/C8H18O4S3/c9-3-7(4-10,5-11)6-12-2-1-8(13,14)15/h9-11,13-15H,1-6H2
InChIKeyJJAVEUJVLVXNDH-UHFFFAOYSA-N
XLogP-0.20
TPSA69.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.43
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis(hydroxymethyl)propane-1,3-diol;2,3-bis(sulfanylidene)butanedithioic acid
CID 22737540
[3-Hydroxy-2,2-bis(hydroxymethyl)propoxy] 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2,3,3-tetrakis(sulfanyl)propanedithioate
CID 53782400
O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate
CID 54537853
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
2-[[2,2-Bis(hydroxymethyl)-3-sulfanylpropoxy]methyl]-2-(sulfanylmethyl)propane-1,3-diol
CID 87063717
3-[3-Hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,2-bis(sulfanyl)propanedithioic acid
CID 87089199
2,2-Bis(hydroxymethyl)propane-1,3-diol;ethoxymethanedithioic acid
CID 88779973
2-[1,1-Bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol
CID 88823162
2-(Butoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol
CID 90140944

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol (CID 90122423) is 2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol is OCC(CO)(CO)COCCC(S)(S)S.
What is the InChIKey of 2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol?
The InChIKey is JJAVEUJVLVXNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S3/c9-3-7(4-10,5-11)6-12-2-1-8(13,14)15/h9-11,13-15H,1-6H2.
What are the key properties of 2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol?
2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol has a molecular weight of 274.43 g/mol, XLogP of -0.20, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[3,3,3-tris(sulfanyl)propoxymethyl]propane-1,3-diol is sourced from PubChem (CID 90122423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).