4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol

C8H18OS2 — CID 175208274

IUPAC4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol
SMILESCC(O)CC(C)(S)C(C)(C)S
InChIInChI=1S/C8H18OS2/c1-6(9)5-8(4,11)7(2,3)10/h6,9-11H,5H2,1-4H3
InChIKeyFTNDMDZIYIDIIP-UHFFFAOYSA-N
MW194.36 g/mol
LogP2.15
Rot. Bonds3

About 4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol

4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol (PubChem CID 175208274) has the molecular formula C8H18OS2 and a molecular weight of 194.36 g/mol. Its IUPAC name is 4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol.

Molecular Properties

Compound Name4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol
PubChem CID175208274
Molecular FormulaC8H18OS2
Molecular Weight194.36 g/mol
Exact Mass194.08
IUPAC Name4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol
SMILESCC(O)CC(C)(S)C(C)(C)S
InChIInChI=1S/C8H18OS2/c1-6(9)5-8(4,11)7(2,3)10/h6,9-11H,5H2,1-4H3
InChIKeyFTNDMDZIYIDIIP-UHFFFAOYSA-N
XLogP2.15
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol?
The IUPAC name of 4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol (CID 175208274) is 4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol.
What is the SMILES notation for 4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol?
The canonical SMILES for 4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol is CC(O)CC(C)(S)C(C)(C)S.
What is the InChIKey of 4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol?
The InChIKey is FTNDMDZIYIDIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS2/c1-6(9)5-8(4,11)7(2,3)10/h6,9-11H,5H2,1-4H3.
What are the key properties of 4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol?
4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol has a molecular weight of 194.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol is sourced from PubChem (CID 175208274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).