2-(ethenoxymethyl)-2-ethylthiepane

C11H20OS — CID 176603142

IUPAC2-(ethenoxymethyl)-2-ethylthiepane
SMILESC=COCC1(CC)CCCCCS1
InChIInChI=1S/C11H20OS/c1-3-11(10-12-4-2)8-6-5-7-9-13-11/h4H,2-3,5-10H2,1H3
InChIKeyYMIPJACTJIHPDR-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.60
Rot. Bonds4

About 2-(ethenoxymethyl)-2-ethylthiepane

2-(ethenoxymethyl)-2-ethylthiepane (PubChem CID 176603142) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 2-(ethenoxymethyl)-2-ethylthiepane.

Molecular Properties

Compound Name2-(ethenoxymethyl)-2-ethylthiepane
PubChem CID176603142
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name2-(ethenoxymethyl)-2-ethylthiepane
SMILESC=COCC1(CC)CCCCCS1
InChIInChI=1S/C11H20OS/c1-3-11(10-12-4-2)8-6-5-7-9-13-11/h4H,2-3,5-10H2,1H3
InChIKeyYMIPJACTJIHPDR-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(ethenoxymethyl)-2-ethylthiepane?
The IUPAC name of 2-(ethenoxymethyl)-2-ethylthiepane (CID 176603142) is 2-(ethenoxymethyl)-2-ethylthiepane.
What is the SMILES notation for 2-(ethenoxymethyl)-2-ethylthiepane?
The canonical SMILES for 2-(ethenoxymethyl)-2-ethylthiepane is C=COCC1(CC)CCCCCS1.
What is the InChIKey of 2-(ethenoxymethyl)-2-ethylthiepane?
The InChIKey is YMIPJACTJIHPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-11(10-12-4-2)8-6-5-7-9-13-11/h4H,2-3,5-10H2,1H3.
What are the key properties of 2-(ethenoxymethyl)-2-ethylthiepane?
2-(ethenoxymethyl)-2-ethylthiepane has a molecular weight of 200.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethenoxymethyl)-2-ethylthiepane is sourced from PubChem (CID 176603142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).