1-tert-butylsulfonylhexan-2-ol

C10H22O3S — CID 545310

IUPAC1-tert-butylsulfonylhexan-2-ol
SMILESCCCCC(O)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H22O3S/c1-5-6-7-9(11)8-14(12,13)10(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyXKFHWKUJQIZHNR-UHFFFAOYSA-N
MW222.35 g/mol
LogP1.75
Rot. Bonds5

About 1-tert-butylsulfonylhexan-2-ol

1-tert-butylsulfonylhexan-2-ol (PubChem CID 545310) has the molecular formula C10H22O3S and a molecular weight of 222.35 g/mol. Its IUPAC name is 1-tert-butylsulfonylhexan-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfonylhexan-2-ol
PubChem CID545310
Molecular FormulaC10H22O3S
Molecular Weight222.35 g/mol
Exact Mass222.13
IUPAC Name1-tert-butylsulfonylhexan-2-ol
SMILESCCCCC(O)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H22O3S/c1-5-6-7-9(11)8-14(12,13)10(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyXKFHWKUJQIZHNR-UHFFFAOYSA-N
XLogP1.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Hexylsulfanyl)-4-hydroxy-1lambda~6~-thiolane-1,1-dione
CID 3061472
4-(Octylsulfonyl)butan-1-ol
CID 5302358
2-Hexanol, 1,1'-thiobis-
CID 548443
(3-Hydroxy)-butylmethylsulfone
CID 54071789
1-(Butylsulfonyl)pentan-5-ol
CID 42648215
2-(Hexylsulfonyl)ethanol
CID 5302362
2-Hexanol, 1-tert-butylthio-
CID 545336
cis-(1S,2R)-2-methylsulfonylcycloheptan-1-ol
CID 166439306
1-(Methylsulphonyl)tetradecan-2-ol
CID 3020345
2-Methylsulfonylcycloheptan-1-ol
CID 62785331
7-Ethylsulfonyl-1,1,1-trifluoroheptan-4-ol
CID 79953577
Sulfone, 2-hydroxyoctyl t-butyl
CID 545154

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonylhexan-2-ol?
The IUPAC name of 1-tert-butylsulfonylhexan-2-ol (CID 545310) is 1-tert-butylsulfonylhexan-2-ol.
What is the SMILES notation for 1-tert-butylsulfonylhexan-2-ol?
The canonical SMILES for 1-tert-butylsulfonylhexan-2-ol is CCCCC(O)CS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfonylhexan-2-ol?
The InChIKey is XKFHWKUJQIZHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3S/c1-5-6-7-9(11)8-14(12,13)10(2,3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of 1-tert-butylsulfonylhexan-2-ol?
1-tert-butylsulfonylhexan-2-ol has a molecular weight of 222.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonylhexan-2-ol is sourced from PubChem (CID 545310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).