4-(tert-butyldisulfanyl)butan-1-ol

C8H18OS2 — CID 14965509

IUPAC4-(tert-butyldisulfanyl)butan-1-ol
SMILESCC(C)(C)SSCCCCO
InChIInChI=1S/C8H18OS2/c1-8(2,3)11-10-7-5-4-6-9/h9H,4-7H2,1-3H3
InChIKeyOASJGQHXECVRMU-UHFFFAOYSA-N
MW194.36 g/mol
LogP2.94
Rot. Bonds5

About 4-(tert-butyldisulfanyl)butan-1-ol

4-(tert-butyldisulfanyl)butan-1-ol (PubChem CID 14965509) has the molecular formula C8H18OS2 and a molecular weight of 194.36 g/mol. Its IUPAC name is 4-(tert-butyldisulfanyl)butan-1-ol.

Molecular Properties

Compound Name4-(tert-butyldisulfanyl)butan-1-ol
PubChem CID14965509
Molecular FormulaC8H18OS2
Molecular Weight194.36 g/mol
Exact Mass194.08
IUPAC Name4-(tert-butyldisulfanyl)butan-1-ol
SMILESCC(C)(C)SSCCCCO
InChIInChI=1S/C8H18OS2/c1-8(2,3)11-10-7-5-4-6-9/h9H,4-7H2,1-3H3
InChIKeyOASJGQHXECVRMU-UHFFFAOYSA-N
XLogP2.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-Hydroxy-2-methylpropan-2-yl)disulfanyl]-2-methylpropan-1-ol
CID 15061983
3-(Methyldisulfanyl)propan-1-ol
CID 86053359
2-(Tert-butyldisulfanyl)ethan-1-ol
CID 14965536
4,4'-Dithiobisbutan-1-ol
CID 121715
3-Methyl-3-(methyldisulfanyl)butan-1-ol
CID 15081803
2,3-Disulfanylbutan-1-ol
CID 474205
6-(t-Butyldithio)hexanol
CID 10987861
3-[(4-Hydroxy-2-methylbutan-2-yl)disulfanyl]-3-methylbutan-1-ol
CID 15081804
bis-[3,3-(2-Methylpropanol-1)] disulfide
CID 529080
Propanol, 3,3'-dithiobis[2,2-dimethyl-
CID 549965
3-[(1,1-Dimethylethyl)dithio]-1-propanol
CID 14965508
5-(Tert-butyldisulfanyl)pentan-1-ol
CID 14965510

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butyldisulfanyl)butan-1-ol?
The IUPAC name of 4-(tert-butyldisulfanyl)butan-1-ol (CID 14965509) is 4-(tert-butyldisulfanyl)butan-1-ol.
What is the SMILES notation for 4-(tert-butyldisulfanyl)butan-1-ol?
The canonical SMILES for 4-(tert-butyldisulfanyl)butan-1-ol is CC(C)(C)SSCCCCO.
What is the InChIKey of 4-(tert-butyldisulfanyl)butan-1-ol?
The InChIKey is OASJGQHXECVRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS2/c1-8(2,3)11-10-7-5-4-6-9/h9H,4-7H2,1-3H3.
What are the key properties of 4-(tert-butyldisulfanyl)butan-1-ol?
4-(tert-butyldisulfanyl)butan-1-ol has a molecular weight of 194.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butyldisulfanyl)butan-1-ol is sourced from PubChem (CID 14965509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).