1-tert-butylsulfinyloctan-2-ol

C12H26O2S — CID 546471

IUPAC1-tert-butylsulfinyloctan-2-ol
SMILESCCCCCCC(O)CS(=O)C(C)(C)C
InChIInChI=1S/C12H26O2S/c1-5-6-7-8-9-11(13)10-15(14)12(2,3)4/h11,13H,5-10H2,1-4H3
InChIKeyLMJCSWAJBVSKLM-UHFFFAOYSA-N
MW234.40 g/mol
LogP2.86
Rot. Bonds7

About 1-tert-butylsulfinyloctan-2-ol

1-tert-butylsulfinyloctan-2-ol (PubChem CID 546471) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is 1-tert-butylsulfinyloctan-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfinyloctan-2-ol
PubChem CID546471
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name1-tert-butylsulfinyloctan-2-ol
SMILESCCCCCCC(O)CS(=O)C(C)(C)C
InChIInChI=1S/C12H26O2S/c1-5-6-7-8-9-11(13)10-15(14)12(2,3)4/h11,13H,5-10H2,1-4H3
InChIKeyLMJCSWAJBVSKLM-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Octylsulfinyl)butan-1-ol
CID 5302359
trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol
CID 54584048
1-(Butylsulfanyl)octan-2-ol
CID 138376823
12-Hydroxydodecyl methyl sulfoxide
CID 23126762
1-(2-Hydroxydecylsulfinyl)decan-2-ol
CID 53471255
1-(Propylthio)octan-2-ol
CID 65130128
1-(Ethylsulfanyl)octan-2-ol
CID 65131213
n-Octylbeta-hydroxyethyl sulfide
CID 87935702
(2R)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol
CID 161050588
(2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol
CID 161050589
10-(4,4,5,5,5-Pentafluoropentylsulfinyl)decan-4-ol
CID 173258436
9-(4,4,5,5,5-Pentafluoropentylsulfinyl)nonan-4-ol
CID 173258572

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfinyloctan-2-ol?
The IUPAC name of 1-tert-butylsulfinyloctan-2-ol (CID 546471) is 1-tert-butylsulfinyloctan-2-ol.
What is the SMILES notation for 1-tert-butylsulfinyloctan-2-ol?
The canonical SMILES for 1-tert-butylsulfinyloctan-2-ol is CCCCCCC(O)CS(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfinyloctan-2-ol?
The InChIKey is LMJCSWAJBVSKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S/c1-5-6-7-8-9-11(13)10-15(14)12(2,3)4/h11,13H,5-10H2,1-4H3.
What are the key properties of 1-tert-butylsulfinyloctan-2-ol?
1-tert-butylsulfinyloctan-2-ol has a molecular weight of 234.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfinyloctan-2-ol is sourced from PubChem (CID 546471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).