1,1,1-tris(sulfanyl)hexane-2,2-diol

C6H14O2S3 — CID 89422512

IUPAC1,1,1-tris(sulfanyl)hexane-2,2-diol
SMILESCCCCC(O)(O)C(S)(S)S
InChIInChI=1S/C6H14O2S3/c1-2-3-4-5(7,8)6(9,10)11/h7-11H,2-4H2,1H3
InChIKeyKELUGNHYWQDZNH-UHFFFAOYSA-N
MW214.38 g/mol
LogP1.30
Rot. Bonds4

About 1,1,1-tris(sulfanyl)hexane-2,2-diol

1,1,1-tris(sulfanyl)hexane-2,2-diol (PubChem CID 89422512) has the molecular formula C6H14O2S3 and a molecular weight of 214.38 g/mol. Its IUPAC name is 1,1,1-tris(sulfanyl)hexane-2,2-diol.

Molecular Properties

Compound Name1,1,1-tris(sulfanyl)hexane-2,2-diol
PubChem CID89422512
Molecular FormulaC6H14O2S3
Molecular Weight214.38 g/mol
Exact Mass214.02
IUPAC Name1,1,1-tris(sulfanyl)hexane-2,2-diol
SMILESCCCCC(O)(O)C(S)(S)S
InChIInChI=1S/C6H14O2S3/c1-2-3-4-5(7,8)6(9,10)11/h7-11H,2-4H2,1H3
InChIKeyKELUGNHYWQDZNH-UHFFFAOYSA-N
XLogP1.30
TPSA40.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 51.30
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 1,1,1-tris(sulfanyl)hexane-2,2-diol?
The IUPAC name of 1,1,1-tris(sulfanyl)hexane-2,2-diol (CID 89422512) is 1,1,1-tris(sulfanyl)hexane-2,2-diol.
What is the SMILES notation for 1,1,1-tris(sulfanyl)hexane-2,2-diol?
The canonical SMILES for 1,1,1-tris(sulfanyl)hexane-2,2-diol is CCCCC(O)(O)C(S)(S)S.
What is the InChIKey of 1,1,1-tris(sulfanyl)hexane-2,2-diol?
The InChIKey is KELUGNHYWQDZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S3/c1-2-3-4-5(7,8)6(9,10)11/h7-11H,2-4H2,1H3.
What are the key properties of 1,1,1-tris(sulfanyl)hexane-2,2-diol?
1,1,1-tris(sulfanyl)hexane-2,2-diol has a molecular weight of 214.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tris(sulfanyl)hexane-2,2-diol is sourced from PubChem (CID 89422512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).