6,8,8-trimethyl-1-methylsulfonylnonan-4-ol

C13H28O3S — CID 115780204

IUPAC6,8,8-trimethyl-1-methylsulfonylnonan-4-ol
SMILESCC(CC(O)CCCS(C)(=O)=O)CC(C)(C)C
InChIInChI=1S/C13H28O3S/c1-11(10-13(2,3)4)9-12(14)7-6-8-17(5,15)16/h11-12,14H,6-10H2,1-5H3
InChIKeyPLWHRMSTAVRIBM-UHFFFAOYSA-N
MW264.43 g/mol
LogP2.63
Rot. Bonds7

About 6,8,8-trimethyl-1-methylsulfonylnonan-4-ol

6,8,8-trimethyl-1-methylsulfonylnonan-4-ol (PubChem CID 115780204) has the molecular formula C13H28O3S and a molecular weight of 264.43 g/mol. Its IUPAC name is 6,8,8-trimethyl-1-methylsulfonylnonan-4-ol.

Molecular Properties

Compound Name6,8,8-trimethyl-1-methylsulfonylnonan-4-ol
PubChem CID115780204
Molecular FormulaC13H28O3S
Molecular Weight264.43 g/mol
Exact Mass264.18
IUPAC Name6,8,8-trimethyl-1-methylsulfonylnonan-4-ol
SMILESCC(CC(O)CCCS(C)(=O)=O)CC(C)(C)C
InChIInChI=1S/C13H28O3S/c1-11(10-13(2,3)4)9-12(14)7-6-8-17(5,15)16/h11-12,14H,6-10H2,1-5H3
InChIKeyPLWHRMSTAVRIBM-UHFFFAOYSA-N
XLogP2.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1'-(1,1-Dioxidotetrahydrothiene-2,5-diyl)bis(2,2-dimethylpropan-1-ol)
CID 284514
1-(1,1-Dioxothiolan-2-yl)-2,2-dimethylpropan-1-ol
CID 284517
1-Cyclohexyl-1-propan-2-ylsulfonylbutan-2-ol
CID 20044168
6-Methyl-1-(3-methylbutylsulfonyl)heptan-3-ol
CID 53719418
4-Cyclohexyl-1-propan-2-ylsulfonylbutan-2-ol
CID 57081542
7-Hydroxy-3-methyloctane-1-sulfinic acid
CID 87152574
6-Methyl-5-(propan-2-ylsulfonylmethyl)heptan-3-ol
CID 88131617
2-Methyl-3-(propan-2-ylsulfonylmethyl)heptan-4-ol
CID 88134061
1-[5-(2-Methylpentyl)-1,1-dioxothiolan-2-yl]ethanol
CID 101161285
(1S,2S)-1-cyclobutyl-2-methylsulfonylpropan-1-ol
CID 124085328
(1S,2R)-1-cyclobutyl-2-methylsulfonylpropan-1-ol
CID 124085332
(1R,2R)-1-cyclobutyl-2-methylsulfonylpropan-1-ol
CID 124085341

Frequently Asked Questions

What is the IUPAC name of 6,8,8-trimethyl-1-methylsulfonylnonan-4-ol?
The IUPAC name of 6,8,8-trimethyl-1-methylsulfonylnonan-4-ol (CID 115780204) is 6,8,8-trimethyl-1-methylsulfonylnonan-4-ol.
What is the SMILES notation for 6,8,8-trimethyl-1-methylsulfonylnonan-4-ol?
The canonical SMILES for 6,8,8-trimethyl-1-methylsulfonylnonan-4-ol is CC(CC(O)CCCS(C)(=O)=O)CC(C)(C)C.
What is the InChIKey of 6,8,8-trimethyl-1-methylsulfonylnonan-4-ol?
The InChIKey is PLWHRMSTAVRIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3S/c1-11(10-13(2,3)4)9-12(14)7-6-8-17(5,15)16/h11-12,14H,6-10H2,1-5H3.
What are the key properties of 6,8,8-trimethyl-1-methylsulfonylnonan-4-ol?
6,8,8-trimethyl-1-methylsulfonylnonan-4-ol has a molecular weight of 264.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,8-trimethyl-1-methylsulfonylnonan-4-ol is sourced from PubChem (CID 115780204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).