2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane

C15H28OS — CID 176603030

IUPAC2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
SMILESC/C=C/OCCCC1(CC)CCCCCCS1
InChIInChI=1S/C15H28OS/c1-3-12-16-13-9-11-15(4-2)10-7-5-6-8-14-17-15/h3,12H,4-11,13-14H2,1-2H3/b12-3+
InChIKeyPRYNWOSXPQSGLL-KGVSQERTSA-N
MW256.45 g/mol
LogP5.16
Rot. Bonds6

About 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane (PubChem CID 176603030) has the molecular formula C15H28OS and a molecular weight of 256.45 g/mol. Its IUPAC name is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane.

Molecular Properties

Compound Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
PubChem CID176603030
Molecular FormulaC15H28OS
Molecular Weight256.45 g/mol
Exact Mass256.19
IUPAC Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
SMILESC/C=C/OCCCC1(CC)CCCCCCS1
InChIInChI=1S/C15H28OS/c1-3-12-16-13-9-11-15(4-2)10-7-5-6-8-14-17-15/h3,12H,4-11,13-14H2,1-2H3/b12-3+
InChIKeyPRYNWOSXPQSGLL-KGVSQERTSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.45
LogP ≤ 55.16
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 1,1-dioxide
CID 176602991
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
CID 176603128
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
CID 176603201
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane
CID 176603401
2-[3-(2-Methylprop-1-enoxy)propyl]thiocane
CID 176603409
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiocane
CID 176603412
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603535
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
CID 176603542
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603544
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane
CID 176603551
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide
CID 176603630

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane?
The IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane (CID 176603030) is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane.
What is the SMILES notation for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane?
The canonical SMILES for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane is C/C=C/OCCCC1(CC)CCCCCCS1.
What is the InChIKey of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane?
The InChIKey is PRYNWOSXPQSGLL-KGVSQERTSA-N. The full InChI is InChI=1S/C15H28OS/c1-3-12-16-13-9-11-15(4-2)10-7-5-6-8-14-17-15/h3,12H,4-11,13-14H2,1-2H3/b12-3+.
What are the key properties of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane?
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane has a molecular weight of 256.45 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane is sourced from PubChem (CID 176603030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).