1-(3-ethylsulfanylpropoxy)-2-methylpropane

C9H20OS — CID 88933901

IUPAC1-(3-ethylsulfanylpropoxy)-2-methylpropane
SMILESCCSCCCOCC(C)C
InChIInChI=1S/C9H20OS/c1-4-11-7-5-6-10-8-9(2)3/h9H,4-8H2,1-3H3
InChIKeyAVUNEYPUCJNHBT-UHFFFAOYSA-N
MW176.32 g/mol
LogP2.80
Rot. Bonds7

About 1-(3-ethylsulfanylpropoxy)-2-methylpropane

1-(3-ethylsulfanylpropoxy)-2-methylpropane (PubChem CID 88933901) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropoxy)-2-methylpropane.

Molecular Properties

Compound Name1-(3-ethylsulfanylpropoxy)-2-methylpropane
PubChem CID88933901
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name1-(3-ethylsulfanylpropoxy)-2-methylpropane
SMILESCCSCCCOCC(C)C
InChIInChI=1S/C9H20OS/c1-4-11-7-5-6-10-8-9(2)3/h9H,4-8H2,1-3H3
InChIKeyAVUNEYPUCJNHBT-UHFFFAOYSA-N
XLogP2.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(2-methylpropoxy)propoxy]propane
CID 22020669
2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane
CID 20776927
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
6-methyl-1-(2-methylpropoxy)heptane
CID 58371735
7-methyl-1-(2-methylpropoxy)octane
CID 23222552
3-methyl-1-[3-(2-methylpropoxy)propoxy]butane
CID 171414218
2-[2-(2-methylpropoxy)ethylsulfanyl]ethanol
CID 106454957
6-(2-methylpropoxy)hexan-3-amine
CID 106454406
N-ethyl-4-(2-methylpropoxy)butan-1-amine
CID 62445495
3-[2-(2-methylpropoxy)ethoxy]propan-1-ol
CID 106448655
N-[3-(2-methylpropoxy)propyl]pentan-3-amine
CID 28681675

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpropoxy)-2-methylpropane?
The IUPAC name of 1-(3-ethylsulfanylpropoxy)-2-methylpropane (CID 88933901) is 1-(3-ethylsulfanylpropoxy)-2-methylpropane.
What is the SMILES notation for 1-(3-ethylsulfanylpropoxy)-2-methylpropane?
The canonical SMILES for 1-(3-ethylsulfanylpropoxy)-2-methylpropane is CCSCCCOCC(C)C.
What is the InChIKey of 1-(3-ethylsulfanylpropoxy)-2-methylpropane?
The InChIKey is AVUNEYPUCJNHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-4-11-7-5-6-10-8-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 1-(3-ethylsulfanylpropoxy)-2-methylpropane?
1-(3-ethylsulfanylpropoxy)-2-methylpropane has a molecular weight of 176.32 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpropoxy)-2-methylpropane is sourced from PubChem (CID 88933901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).