2-[3-(2-methylprop-1-enoxy)propyl]thiocane

C14H26OS — CID 176603409

IUPAC2-[3-(2-methylprop-1-enoxy)propyl]thiocane
SMILESCC(C)=COCCCC1CCCCCCS1
InChIInChI=1S/C14H26OS/c1-13(2)12-15-10-7-9-14-8-5-3-4-6-11-16-14/h12,14H,3-11H2,1-2H3
InChIKeyNHHXCRNSAKRUEN-UHFFFAOYSA-N
MW242.43 g/mol
LogP4.77
Rot. Bonds5

About 2-[3-(2-methylprop-1-enoxy)propyl]thiocane

2-[3-(2-methylprop-1-enoxy)propyl]thiocane (PubChem CID 176603409) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is 2-[3-(2-methylprop-1-enoxy)propyl]thiocane.

Molecular Properties

Compound Name2-[3-(2-methylprop-1-enoxy)propyl]thiocane
PubChem CID176603409
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name2-[3-(2-methylprop-1-enoxy)propyl]thiocane
SMILESCC(C)=COCCCC1CCCCCCS1
InChIInChI=1S/C14H26OS/c1-13(2)12-15-10-7-9-14-8-5-3-4-6-11-16-14/h12,14H,3-11H2,1-2H3
InChIKeyNHHXCRNSAKRUEN-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 54.77
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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Related Compounds

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603030
2-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603200
2-[3-(Cyclohexylidenemethoxy)propyl]thiocane
CID 176603242
2-(2-Methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603393
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane
CID 176603401
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiocane
CID 176603412
2-[3-(2-Methylprop-1-enoxy)propyl]thiolane
CID 176603435
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603544
2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603688
2-(2-Methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603735
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane
CID 176603889
2-(2-Methylprop-1-enoxymethyl)thiocane
CID 176603966

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiocane?
The IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiocane (CID 176603409) is 2-[3-(2-methylprop-1-enoxy)propyl]thiocane.
What is the SMILES notation for 2-[3-(2-methylprop-1-enoxy)propyl]thiocane?
The canonical SMILES for 2-[3-(2-methylprop-1-enoxy)propyl]thiocane is CC(C)=COCCCC1CCCCCCS1.
What is the InChIKey of 2-[3-(2-methylprop-1-enoxy)propyl]thiocane?
The InChIKey is NHHXCRNSAKRUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26OS/c1-13(2)12-15-10-7-9-14-8-5-3-4-6-11-16-14/h12,14H,3-11H2,1-2H3.
What are the key properties of 2-[3-(2-methylprop-1-enoxy)propyl]thiocane?
2-[3-(2-methylprop-1-enoxy)propyl]thiocane has a molecular weight of 242.43 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-1-enoxy)propyl]thiocane is sourced from PubChem (CID 176603409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).