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

C6H14O3S3 — CID 87854219

IUPAC2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol
SMILESOCC(CO)(CO)CC(S)(S)S
InChIInChI=1S/C6H14O3S3/c7-2-5(3-8,4-9)1-6(10,11)12/h7-12H,1-4H2
InChIKeyVIHQBDAEBVYQQH-UHFFFAOYSA-N
MW230.38 g/mol
LogP-0.22
Rot. Bonds5

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

2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol (PubChem CID 87854219) has the molecular formula C6H14O3S3 and a molecular weight of 230.38 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol
PubChem CID87854219
Molecular FormulaC6H14O3S3
Molecular Weight230.38 g/mol
Exact Mass230.01
IUPAC Name2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol
SMILESOCC(CO)(CO)CC(S)(S)S
InChIInChI=1S/C6H14O3S3/c7-2-5(3-8,4-9)1-6(10,11)12/h7-12H,1-4H2
InChIKeyVIHQBDAEBVYQQH-UHFFFAOYSA-N
XLogP-0.22
TPSA60.69 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.38
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol (CID 87854219) is 2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol is OCC(CO)(CO)CC(S)(S)S.
What is the InChIKey of 2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol?
The InChIKey is VIHQBDAEBVYQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S3/c7-2-5(3-8,4-9)1-6(10,11)12/h7-12H,1-4H2.
What are the key properties of 2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol?
2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol has a molecular weight of 230.38 g/mol, XLogP of -0.22, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[2,2,2-tris(sulfanyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 87854219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).