4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide

C13H24O2S — CID 176603507

IUPAC4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide
SMILESC=COCCCC1(CC)CCCS(=O)CC1
InChIInChI=1S/C13H24O2S/c1-3-13(7-5-10-15-4-2)8-6-11-16(14)12-9-13/h4H,2-3,5-12H2,1H3
InChIKeyYBFPECDAEBMWIR-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.26
Rot. Bonds6

About 4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide

4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide (PubChem CID 176603507) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide.

Molecular Properties

Compound Name4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide
PubChem CID176603507
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide
SMILESC=COCCCC1(CC)CCCS(=O)CC1
InChIInChI=1S/C13H24O2S/c1-3-13(7-5-10-15-4-2)8-6-11-16(14)12-9-13/h4H,2-3,5-12H2,1H3
InChIKeyYBFPECDAEBMWIR-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.26
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-(2-Ethenoxyethyl)-2-methylthiepane 1,1-dioxide
CID 176603019
2-(3-Ethenoxypropyl)-2-ethylthiolane 1-oxide
CID 176603096
2-(2-Ethenoxyethyl)-2-methylthiepane 1-oxide
CID 176603186
3-(Ethenoxymethyl)-3-ethylthiepane 1-oxide
CID 176603212
3-[3-[(E)-prop-1-enoxy]propyl]thiepane 1-oxide
CID 176603468
2-(Ethenoxymethyl)-2-ethylthiane 1-oxide
CID 176603484
3-(Ethenoxymethyl)-3-ethylthiane 1-oxide
CID 176603530
3-(3-Ethenoxypropyl)thiepane 1,1-dioxide
CID 176603556
2-(3-Ethenoxypropyl)-2-ethylthiane 1-oxide
CID 176603581
3-(Ethenoxymethyl)-3-methylthiepane 1-oxide
CID 176603598
4-(3-Ethenoxypropyl)-4-ethylthiane 1-oxide
CID 176603733
3-(1-Ethenoxyethyl)thiepane 1,1-dioxide
CID 176603737

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide?
The IUPAC name of 4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide (CID 176603507) is 4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide.
What is the SMILES notation for 4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide?
The canonical SMILES for 4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide is C=COCCCC1(CC)CCCS(=O)CC1.
What is the InChIKey of 4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide?
The InChIKey is YBFPECDAEBMWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-3-13(7-5-10-15-4-2)8-6-11-16(14)12-9-13/h4H,2-3,5-12H2,1H3.
What are the key properties of 4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide?
4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide has a molecular weight of 244.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethenoxypropyl)-4-ethylthiepane 1-oxide is sourced from PubChem (CID 176603507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).