2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol

C13H28O3S — CID 158918355

IUPAC2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol
SMILESCCC(CO)OC(CSCCC(C)(C)C)OC
InChIInChI=1S/C13H28O3S/c1-6-11(9-14)16-12(15-5)10-17-8-7-13(2,3)4/h11-12,14H,6-10H2,1-5H3
InChIKeyJHNBRUJHKFOZBL-UHFFFAOYSA-N
MW264.43 g/mol
LogP2.92
Rot. Bonds9

About 2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol

2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol (PubChem CID 158918355) has the molecular formula C13H28O3S and a molecular weight of 264.43 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol.

Molecular Properties

Compound Name2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol
PubChem CID158918355
Molecular FormulaC13H28O3S
Molecular Weight264.43 g/mol
Exact Mass264.18
IUPAC Name2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol
SMILESCCC(CO)OC(CSCCC(C)(C)C)OC
InChIInChI=1S/C13H28O3S/c1-6-11(9-14)16-12(15-5)10-17-8-7-13(2,3)4/h11-12,14H,6-10H2,1-5H3
InChIKeyJHNBRUJHKFOZBL-UHFFFAOYSA-N
XLogP2.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-(1-ethoxyethoxy)-3-methyl-4-methylsulfanylbutan-1-ol
CID 18635995
(2R,3S)-2-(1-ethoxyethoxy)-3-methyl-4-methylsulfanylbutan-1-ol
CID 22841176
2-Ethoxy-2-[2-(3-methylbutylsulfanyl)ethoxy]ethanol
CID 88388988
1,1-Diethoxy-3-(ethylsulfanyl)-2-propanol
CID 89106797
3-(3,3-Diethoxypropylsulfanyl)propane-1,2-diol
CID 79670237
3-(2,2-Diethoxyethylsulfanyl)propane-1,2-diol
CID 79683011
(2S)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol
CID 95562518
(2R)-1,1-diethoxy-3-ethylsulfanylpropan-2-ol
CID 95562519
2-[1-Methoxy-2-(2-tritioethylsulfanyl)ethoxy]butan-1-ol
CID 157671993
2-(2-Ethylsulfanyl-1-methoxyethoxy)butan-1-ol
CID 158797290

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol?
The IUPAC name of 2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol (CID 158918355) is 2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol.
What is the SMILES notation for 2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol?
The canonical SMILES for 2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol is CCC(CO)OC(CSCCC(C)(C)C)OC.
What is the InChIKey of 2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol?
The InChIKey is JHNBRUJHKFOZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3S/c1-6-11(9-14)16-12(15-5)10-17-8-7-13(2,3)4/h11-12,14H,6-10H2,1-5H3.
What are the key properties of 2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol?
2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol has a molecular weight of 264.43 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylbutylsulfanyl)-1-methoxyethoxy]butan-1-ol is sourced from PubChem (CID 158918355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).