1-(3-methylsulfanylprop-1-enoxy)pentane

C9H18OS — CID 88643491

IUPAC1-(3-methylsulfanylprop-1-enoxy)pentane
SMILESCCCCCOC=CCSC
InChIInChI=1S/C9H18OS/c1-3-4-5-7-10-8-6-9-11-2/h6,8H,3-5,7,9H2,1-2H3
InChIKeyHTBKFDHSULWVFF-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.07
Rot. Bonds7

About 1-(3-methylsulfanylprop-1-enoxy)pentane

1-(3-methylsulfanylprop-1-enoxy)pentane (PubChem CID 88643491) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 1-(3-methylsulfanylprop-1-enoxy)pentane.

Molecular Properties

Compound Name1-(3-methylsulfanylprop-1-enoxy)pentane
PubChem CID88643491
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name1-(3-methylsulfanylprop-1-enoxy)pentane
SMILESCCCCCOC=CCSC
InChIInChI=1S/C9H18OS/c1-3-4-5-7-10-8-6-9-11-2/h6,8H,3-5,7,9H2,1-2H3
InChIKeyHTBKFDHSULWVFF-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylprop-1-enoxy)pentane?
The IUPAC name of 1-(3-methylsulfanylprop-1-enoxy)pentane (CID 88643491) is 1-(3-methylsulfanylprop-1-enoxy)pentane.
What is the SMILES notation for 1-(3-methylsulfanylprop-1-enoxy)pentane?
The canonical SMILES for 1-(3-methylsulfanylprop-1-enoxy)pentane is CCCCCOC=CCSC.
What is the InChIKey of 1-(3-methylsulfanylprop-1-enoxy)pentane?
The InChIKey is HTBKFDHSULWVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-4-5-7-10-8-6-9-11-2/h6,8H,3-5,7,9H2,1-2H3.
What are the key properties of 1-(3-methylsulfanylprop-1-enoxy)pentane?
1-(3-methylsulfanylprop-1-enoxy)pentane has a molecular weight of 174.31 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylprop-1-enoxy)pentane is sourced from PubChem (CID 88643491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).