3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol

C9H20O3S — CID 83139457

IUPAC3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol
SMILESCC(C)(C)C(CO)CCS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-9(2,3)8(7-10)5-6-13(4,11)12/h8,10H,5-7H2,1-4H3
InChIKeyGZWDHOQQOJLXRH-UHFFFAOYSA-N
MW208.32 g/mol
LogP1.08
Rot. Bonds4

About 3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol

3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol (PubChem CID 83139457) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol
PubChem CID83139457
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol
SMILESCC(C)(C)C(CO)CCS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-9(2,3)8(7-10)5-6-13(4,11)12/h8,10H,5-7H2,1-4H3
InChIKeyGZWDHOQQOJLXRH-UHFFFAOYSA-N
XLogP1.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Tert-butyl-1,1-dioxothiolan-3-ol
CID 57661835
4-Tert-butylsulfonyl-2,2-dimethylpentan-3-ol
CID 57763509
3,3-Dimethyl-2-(2-methylsulfanylethyl)butan-1-ol
CID 58361149
2-Ethyl-2-(2-methylpropylsulfonyl)butan-1-ol
CID 58814903
2-(1,1-Dioxothian-4-yl)propan-1-ol
CID 84066304
2-Ethyl-2-ethylsulfonylbutan-1-ol
CID 88883853
(2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butan-1-ol
CID 89006071
2-Tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid
CID 89331021
4-(3-Hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid
CID 89358677
4-Tert-butyl-3-deuterio-1,1-dioxothiolan-3-ol
CID 118901715
2-Ethylsulfonyl-3,3-dimethylbutan-1-ol
CID 139506836
(1,1-Dioxo-3-propan-2-ylthiolan-3-yl)methanol
CID 146230446

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol?
The IUPAC name of 3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol (CID 83139457) is 3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol?
The canonical SMILES for 3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol is CC(C)(C)C(CO)CCS(C)(=O)=O.
What is the InChIKey of 3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol?
The InChIKey is GZWDHOQQOJLXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-9(2,3)8(7-10)5-6-13(4,11)12/h8,10H,5-7H2,1-4H3.
What are the key properties of 3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol?
3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol has a molecular weight of 208.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(2-methylsulfonylethyl)butan-1-ol is sourced from PubChem (CID 83139457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).