2-methyl-1-methylsulfanyl-4-propoxybut-1-ene

C9H18OS — CID 123225260

IUPAC2-methyl-1-methylsulfanyl-4-propoxybut-1-ene
SMILESCCCOCCC(C)=CSC
InChIInChI=1S/C9H18OS/c1-4-6-10-7-5-9(2)8-11-3/h8H,4-7H2,1-3H3
InChIKeyMVFDYCLUTOUBNS-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.07
Rot. Bonds6

About 2-methyl-1-methylsulfanyl-4-propoxybut-1-ene

2-methyl-1-methylsulfanyl-4-propoxybut-1-ene (PubChem CID 123225260) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-methyl-1-methylsulfanyl-4-propoxybut-1-ene.

Molecular Properties

Compound Name2-methyl-1-methylsulfanyl-4-propoxybut-1-ene
PubChem CID123225260
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-methyl-1-methylsulfanyl-4-propoxybut-1-ene
SMILESCCCOCCC(C)=CSC
InChIInChI=1S/C9H18OS/c1-4-6-10-7-5-9(2)8-11-3/h8H,4-7H2,1-3H3
InChIKeyMVFDYCLUTOUBNS-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.07
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

3-methyl-5-propoxypent-2-ene
CID 123743714
4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
2-methyl-1-(2-methylpent-1-enyldisulfanyl)pent-1-ene
CID 175555923
3-propoxypropanethioamide
CID 43248084
ethane;propane;1-propoxypropane
CID 143757970
ethane-1,2-diol;methane;1-propoxypropane
CID 19065615
3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 138616319
ethyl acetate;methanol;1-propoxypropane
CID 175234331
(Z)-4-oxo-6-propoxyhex-2-enoic acid
CID 134452151
1-propoxy-3-(3-propoxypropoxy)propane
CID 90943526
2-[4-[4-(2-hydroxyethoxy)-3-methylbut-3-enoxy]-2-methylbut-1-enoxy]ethanol
CID 90894108
ethane-1,2-diol;formic acid;1-propoxypropane
CID 87831538

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfanyl-4-propoxybut-1-ene?
The IUPAC name of 2-methyl-1-methylsulfanyl-4-propoxybut-1-ene (CID 123225260) is 2-methyl-1-methylsulfanyl-4-propoxybut-1-ene.
What is the SMILES notation for 2-methyl-1-methylsulfanyl-4-propoxybut-1-ene?
The canonical SMILES for 2-methyl-1-methylsulfanyl-4-propoxybut-1-ene is CCCOCCC(C)=CSC.
What is the InChIKey of 2-methyl-1-methylsulfanyl-4-propoxybut-1-ene?
The InChIKey is MVFDYCLUTOUBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-4-6-10-7-5-9(2)8-11-3/h8H,4-7H2,1-3H3.
What are the key properties of 2-methyl-1-methylsulfanyl-4-propoxybut-1-ene?
2-methyl-1-methylsulfanyl-4-propoxybut-1-ene has a molecular weight of 174.31 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfanyl-4-propoxybut-1-ene is sourced from PubChem (CID 123225260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).