3-(tert-butyldisulfanyl)propan-1-ol

C7H16OS2 — CID 14965508

IUPAC3-(tert-butyldisulfanyl)propan-1-ol
SMILESCC(C)(C)SSCCCO
InChIInChI=1S/C7H16OS2/c1-7(2,3)10-9-6-4-5-8/h8H,4-6H2,1-3H3
InChIKeyOIAWZSWVUVREJS-UHFFFAOYSA-N
MW180.34 g/mol
LogP2.55
Rot. Bonds4

About 3-(tert-butyldisulfanyl)propan-1-ol

3-(tert-butyldisulfanyl)propan-1-ol (PubChem CID 14965508) has the molecular formula C7H16OS2 and a molecular weight of 180.34 g/mol. Its IUPAC name is 3-(tert-butyldisulfanyl)propan-1-ol.

Molecular Properties

Compound Name3-(tert-butyldisulfanyl)propan-1-ol
PubChem CID14965508
Molecular FormulaC7H16OS2
Molecular Weight180.34 g/mol
Exact Mass180.06
IUPAC Name3-(tert-butyldisulfanyl)propan-1-ol
SMILESCC(C)(C)SSCCCO
InChIInChI=1S/C7H16OS2/c1-7(2,3)10-9-6-4-5-8/h8H,4-6H2,1-3H3
InChIKeyOIAWZSWVUVREJS-UHFFFAOYSA-N
XLogP2.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.34
LogP ≤ 52.55
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-Methyl-3-sulfanylpropan-1-ol
CID 529079
3-Sulfanyl-2-(sulfanylmethyl)propan-1-ol
CID 87063810
2,2-Dimethyl-3-sulfanylpropan-1-ol
CID 331837
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
1-Propanol, 1,2-dimercapto-
CID 147592
3-[(3-Hydroxypropyl)disulfanyl]-1-propanol
CID 11651260
3-Methyl-3-(methyldisulfanyl)butan-1-ol
CID 15081803
2,3-Disulfanylbutan-1-ol
CID 474205
(2S)-2-methyl-3-sulfanyl-propan-1-ol
CID 59148462
(r)-3-Mercapto-2-methylpropanol
CID 59148463

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butyldisulfanyl)propan-1-ol?
The IUPAC name of 3-(tert-butyldisulfanyl)propan-1-ol (CID 14965508) is 3-(tert-butyldisulfanyl)propan-1-ol.
What is the SMILES notation for 3-(tert-butyldisulfanyl)propan-1-ol?
The canonical SMILES for 3-(tert-butyldisulfanyl)propan-1-ol is CC(C)(C)SSCCCO.
What is the InChIKey of 3-(tert-butyldisulfanyl)propan-1-ol?
The InChIKey is OIAWZSWVUVREJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS2/c1-7(2,3)10-9-6-4-5-8/h8H,4-6H2,1-3H3.
What are the key properties of 3-(tert-butyldisulfanyl)propan-1-ol?
3-(tert-butyldisulfanyl)propan-1-ol has a molecular weight of 180.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butyldisulfanyl)propan-1-ol is sourced from PubChem (CID 14965508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).