3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol

C8H18O2S2 — CID 529080

IUPAC3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSSCC(C)CO
InChIInChI=1S/C8H18O2S2/c1-7(3-9)5-11-12-6-8(2)4-10/h7-10H,3-6H2,1-2H3
InChIKeyCIGKJLHBHYZCPS-UHFFFAOYSA-N
MW210.36 g/mol
LogP1.62
Rot. Bonds7

About 3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol

3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol (PubChem CID 529080) has the molecular formula C8H18O2S2 and a molecular weight of 210.36 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol
PubChem CID529080
Molecular FormulaC8H18O2S2
Molecular Weight210.36 g/mol
Exact Mass210.07
IUPAC Name3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSSCC(C)CO
InChIInChI=1S/C8H18O2S2/c1-7(3-9)5-11-12-6-8(2)4-10/h7-10H,3-6H2,1-2H3
InChIKeyCIGKJLHBHYZCPS-UHFFFAOYSA-N
XLogP1.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol (CID 529080) is 3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol is CC(CO)CSSCC(C)CO.
What is the InChIKey of 3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol?
The InChIKey is CIGKJLHBHYZCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S2/c1-7(3-9)5-11-12-6-8(2)4-10/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol?
3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol has a molecular weight of 210.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methylpropyl)disulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 529080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).