3-(2-ethenoxyethyl)thiepane

C10H18OS — CID 176604827

IUPAC3-(2-ethenoxyethyl)thiepane
SMILESC=COCCC1CCCCSC1
InChIInChI=1S/C10H18OS/c1-2-11-7-6-10-5-3-4-8-12-9-10/h2,10H,1,3-9H2
InChIKeyQMXBZRBFSSNVJJ-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.07
Rot. Bonds4

About 3-(2-ethenoxyethyl)thiepane

3-(2-ethenoxyethyl)thiepane (PubChem CID 176604827) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-(2-ethenoxyethyl)thiepane.

Molecular Properties

Compound Name3-(2-ethenoxyethyl)thiepane
PubChem CID176604827
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name3-(2-ethenoxyethyl)thiepane
SMILESC=COCCC1CCCCSC1
InChIInChI=1S/C10H18OS/c1-2-11-7-6-10-5-3-4-8-12-9-10/h2,10H,1,3-9H2
InChIKeyQMXBZRBFSSNVJJ-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
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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Related Compounds

3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
2-(Ethenoxymethyl)-2-ethylthiepane
CID 176603142
2-(2-Ethenoxyethyl)-2-methylthiepane
CID 176603524
3-(3-Ethenoxypropyl)thiepane 1,1-dioxide
CID 176603556
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane
CID 176603755
3-(3-Ethenoxypropyl)thiepane
CID 176603982
3-[3-[(E)-prop-1-enoxy]propyl]thiepane
CID 176604126
2-(3-Ethenoxypropyl)-2-ethylthiolane
CID 176604161
3-(1-Ethenoxyethyl)thiepane
CID 176604259
2-(2-Ethenoxyethyl)-2-methylthiane
CID 176604320
3-(2-Ethenoxyethyl)thiepane 1-oxide
CID 176604478
2-(3-Ethenoxypropyl)-2-ethylthiane
CID 176604583

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenoxyethyl)thiepane?
The IUPAC name of 3-(2-ethenoxyethyl)thiepane (CID 176604827) is 3-(2-ethenoxyethyl)thiepane.
What is the SMILES notation for 3-(2-ethenoxyethyl)thiepane?
The canonical SMILES for 3-(2-ethenoxyethyl)thiepane is C=COCCC1CCCCSC1.
What is the InChIKey of 3-(2-ethenoxyethyl)thiepane?
The InChIKey is QMXBZRBFSSNVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-2-11-7-6-10-5-3-4-8-12-9-10/h2,10H,1,3-9H2.
What are the key properties of 3-(2-ethenoxyethyl)thiepane?
3-(2-ethenoxyethyl)thiepane has a molecular weight of 186.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenoxyethyl)thiepane is sourced from PubChem (CID 176604827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).