1,1-diethoxy-5-methylsulfonylpentan-2-ol

C10H22O5S — CID 79496142

IUPAC1,1-diethoxy-5-methylsulfonylpentan-2-ol
SMILESCCOC(OCC)C(O)CCCS(C)(=O)=O
InChIInChI=1S/C10H22O5S/c1-4-14-10(15-5-2)9(11)7-6-8-16(3,12)13/h9-11H,4-8H2,1-3H3
InChIKeyCTUOHDCFIPJBIU-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.57
Rot. Bonds9

About 1,1-diethoxy-5-methylsulfonylpentan-2-ol

1,1-diethoxy-5-methylsulfonylpentan-2-ol (PubChem CID 79496142) has the molecular formula C10H22O5S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1,1-diethoxy-5-methylsulfonylpentan-2-ol.

Molecular Properties

Compound Name1,1-diethoxy-5-methylsulfonylpentan-2-ol
PubChem CID79496142
Molecular FormulaC10H22O5S
Molecular Weight254.35 g/mol
Exact Mass254.12
IUPAC Name1,1-diethoxy-5-methylsulfonylpentan-2-ol
SMILESCCOC(OCC)C(O)CCCS(C)(=O)=O
InChIInChI=1S/C10H22O5S/c1-4-14-10(15-5-2)9(11)7-6-8-16(3,12)13/h9-11H,4-8H2,1-3H3
InChIKeyCTUOHDCFIPJBIU-UHFFFAOYSA-N
XLogP0.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-6-ethylsulfonylhexan-3-ol
CID 65095543
1,1-diethoxyhept-6-en-2-ol
CID 79496437
5-ethoxy-6-methyl-1-methylsulfonylheptan-4-amine
CID 116720841
3-methyl-6-methylsulfonylhexan-2-one
CID 63191488
(2R)-1,1-diethoxy-3-fluoropropan-2-ol
CID 131846513
1,1-difluoro-4-methylsulfonylbutan-2-ol
CID 112575490
6-methyl-1-methylsulfonyloctan-4-ol
CID 115780121
7-methyl-1-methylsulfonyloctan-4-ol
CID 63192258
1,1-diethoxyhept-5-yn-2-ol
CID 104804060
1-(dimethylamino)-5-methylsulfonylpentan-2-ol
CID 79087206
4-methoxy-1-methylsulfonylhexan-3-ol
CID 116710913
5-ethyl-N-methyl-1-methylsulfonylheptan-4-amine
CID 115820781

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-5-methylsulfonylpentan-2-ol?
The IUPAC name of 1,1-diethoxy-5-methylsulfonylpentan-2-ol (CID 79496142) is 1,1-diethoxy-5-methylsulfonylpentan-2-ol.
What is the SMILES notation for 1,1-diethoxy-5-methylsulfonylpentan-2-ol?
The canonical SMILES for 1,1-diethoxy-5-methylsulfonylpentan-2-ol is CCOC(OCC)C(O)CCCS(C)(=O)=O.
What is the InChIKey of 1,1-diethoxy-5-methylsulfonylpentan-2-ol?
The InChIKey is CTUOHDCFIPJBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O5S/c1-4-14-10(15-5-2)9(11)7-6-8-16(3,12)13/h9-11H,4-8H2,1-3H3.
What are the key properties of 1,1-diethoxy-5-methylsulfonylpentan-2-ol?
1,1-diethoxy-5-methylsulfonylpentan-2-ol has a molecular weight of 254.35 g/mol, XLogP of 0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-5-methylsulfonylpentan-2-ol is sourced from PubChem (CID 79496142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).