2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane

C9H18OS — CID 71319156

IUPAC2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane
SMILESC=CCSCCOCC(C)C
InChIInChI=1S/C9H18OS/c1-4-6-11-7-5-10-8-9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyVNJAFQGUZZVJME-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.58
Rot. Bonds7

About 2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane

2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane (PubChem CID 71319156) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane.

Molecular Properties

Compound Name2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane
PubChem CID71319156
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane
SMILESC=CCSCCOCC(C)C
InChIInChI=1S/C9H18OS/c1-4-6-11-7-5-10-8-9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyVNJAFQGUZZVJME-UHFFFAOYSA-N
XLogP2.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane?
The IUPAC name of 2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane (CID 71319156) is 2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane.
What is the SMILES notation for 2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane?
The canonical SMILES for 2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane is C=CCSCCOCC(C)C.
What is the InChIKey of 2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane?
The InChIKey is VNJAFQGUZZVJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-4-6-11-7-5-10-8-9(2)3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane?
2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane has a molecular weight of 174.31 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-prop-2-enylsulfanylethoxy)propane is sourced from PubChem (CID 71319156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).