2,2,4-tris(sulfanyl)pentane-1,1-diol

C5H12O2S3 — CID 150796724

IUPAC2,2,4-tris(sulfanyl)pentane-1,1-diol
SMILESCC(S)CC(S)(S)C(O)O
InChIInChI=1S/C5H12O2S3/c1-3(8)2-5(9,10)4(6)7/h3-4,6-10H,2H2,1H3
InChIKeyKEZSTBHJZLLSKM-UHFFFAOYSA-N
MW200.35 g/mol
LogP0.56
Rot. Bonds3

About 2,2,4-tris(sulfanyl)pentane-1,1-diol

2,2,4-tris(sulfanyl)pentane-1,1-diol (PubChem CID 150796724) has the molecular formula C5H12O2S3 and a molecular weight of 200.35 g/mol. Its IUPAC name is 2,2,4-tris(sulfanyl)pentane-1,1-diol.

Molecular Properties

Compound Name2,2,4-tris(sulfanyl)pentane-1,1-diol
PubChem CID150796724
Molecular FormulaC5H12O2S3
Molecular Weight200.35 g/mol
Exact Mass200.00
IUPAC Name2,2,4-tris(sulfanyl)pentane-1,1-diol
SMILESCC(S)CC(S)(S)C(O)O
InChIInChI=1S/C5H12O2S3/c1-3(8)2-5(9,10)4(6)7/h3-4,6-10H,2H2,1H3
InChIKeyKEZSTBHJZLLSKM-UHFFFAOYSA-N
XLogP0.56
TPSA40.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 2,2,4-tris(sulfanyl)pentane-1,1-diol?
The IUPAC name of 2,2,4-tris(sulfanyl)pentane-1,1-diol (CID 150796724) is 2,2,4-tris(sulfanyl)pentane-1,1-diol.
What is the SMILES notation for 2,2,4-tris(sulfanyl)pentane-1,1-diol?
The canonical SMILES for 2,2,4-tris(sulfanyl)pentane-1,1-diol is CC(S)CC(S)(S)C(O)O.
What is the InChIKey of 2,2,4-tris(sulfanyl)pentane-1,1-diol?
The InChIKey is KEZSTBHJZLLSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S3/c1-3(8)2-5(9,10)4(6)7/h3-4,6-10H,2H2,1H3.
What are the key properties of 2,2,4-tris(sulfanyl)pentane-1,1-diol?
2,2,4-tris(sulfanyl)pentane-1,1-diol has a molecular weight of 200.35 g/mol, XLogP of 0.56, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-tris(sulfanyl)pentane-1,1-diol is sourced from PubChem (CID 150796724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).