4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane

C14H26OS — CID 176604270

IUPAC4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane
SMILESC/C=C/OCCCC1(CC)CCCSCC1
InChIInChI=1S/C14H26OS/c1-3-10-15-11-5-7-14(4-2)8-6-12-16-13-9-14/h3,10H,4-9,11-13H2,1-2H3/b10-3+
InChIKeyIDSHJQJEVUWYAR-XCVCLJGOSA-N
MW242.43 g/mol
LogP4.63
Rot. Bonds6

About 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane

4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane (PubChem CID 176604270) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane.

Molecular Properties

Compound Name4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane
PubChem CID176604270
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane
SMILESC/C=C/OCCCC1(CC)CCCSCC1
InChIInChI=1S/C14H26OS/c1-3-10-15-11-5-7-14(4-2)8-6-12-16-13-9-14/h3,10H,4-9,11-13H2,1-2H3/b10-3+
InChIKeyIDSHJQJEVUWYAR-XCVCLJGOSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 54.63
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

3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane
CID 176603168
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176603358
3-[3-[(E)-prop-1-enoxy]propyl]thiepane 1-oxide
CID 176603468
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-[[(E)-prop-1-enoxy]methyl]thiepane
CID 176603551
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane
CID 176603755
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603761
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide
CID 176603914

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane?
The IUPAC name of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane (CID 176604270) is 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane.
What is the SMILES notation for 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane?
The canonical SMILES for 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane is C/C=C/OCCCC1(CC)CCCSCC1.
What is the InChIKey of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane?
The InChIKey is IDSHJQJEVUWYAR-XCVCLJGOSA-N. The full InChI is InChI=1S/C14H26OS/c1-3-10-15-11-5-7-14(4-2)8-6-12-16-13-9-14/h3,10H,4-9,11-13H2,1-2H3/b10-3+.
What are the key properties of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane?
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane has a molecular weight of 242.43 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane is sourced from PubChem (CID 176604270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).