3-(3-ethenoxypropyl)thiepane

C11H20OS — CID 176603982

IUPAC3-(3-ethenoxypropyl)thiepane
SMILESC=COCCCC1CCCCSC1
InChIInChI=1S/C11H20OS/c1-2-12-8-5-7-11-6-3-4-9-13-10-11/h2,11H,1,3-10H2
InChIKeyMQPMDCZKPBLLNA-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.46
Rot. Bonds5

About 3-(3-ethenoxypropyl)thiepane

3-(3-ethenoxypropyl)thiepane (PubChem CID 176603982) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 3-(3-ethenoxypropyl)thiepane.

Molecular Properties

Compound Name3-(3-ethenoxypropyl)thiepane
PubChem CID176603982
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name3-(3-ethenoxypropyl)thiepane
SMILESC=COCCCC1CCCCSC1
InChIInChI=1S/C11H20OS/c1-2-12-8-5-7-11-6-3-4-9-13-10-11/h2,11H,1,3-10H2
InChIKeyMQPMDCZKPBLLNA-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.46
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

4-(Thiolan-2-yl)oxepane
CID 164898181
3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
2-(Ethenoxymethyl)-2-ethylthiepane
CID 176603142
2-(2-Ethenoxyethyl)-2-methylthiepane 1-oxide
CID 176603186
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
2-(3-Ethenoxypropyl)-2-ethylthiocane
CID 176603921
3-[3-[(E)-prop-1-enoxy]propyl]thiepane
CID 176604126
2-(3-Ethenoxypropyl)-2-ethylthiolane
CID 176604161
3-(1-Ethenoxyethyl)thiepane
CID 176604259
2-(Ethenoxymethyl)-2-ethylthiocane
CID 176604279

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethenoxypropyl)thiepane?
The IUPAC name of 3-(3-ethenoxypropyl)thiepane (CID 176603982) is 3-(3-ethenoxypropyl)thiepane.
What is the SMILES notation for 3-(3-ethenoxypropyl)thiepane?
The canonical SMILES for 3-(3-ethenoxypropyl)thiepane is C=COCCCC1CCCCSC1.
What is the InChIKey of 3-(3-ethenoxypropyl)thiepane?
The InChIKey is MQPMDCZKPBLLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-2-12-8-5-7-11-6-3-4-9-13-10-11/h2,11H,1,3-10H2.
What are the key properties of 3-(3-ethenoxypropyl)thiepane?
3-(3-ethenoxypropyl)thiepane has a molecular weight of 200.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethenoxypropyl)thiepane is sourced from PubChem (CID 176603982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).