4-(3-ethenoxypropyl)-4-ethylthiepane

C13H24OS — CID 176604602

IUPAC4-(3-ethenoxypropyl)-4-ethylthiepane
SMILESC=COCCCC1(CC)CCCSCC1
InChIInChI=1S/C13H24OS/c1-3-13(7-5-10-14-4-2)8-6-11-15-12-9-13/h4H,2-3,5-12H2,1H3
InChIKeyUYQAAMSKRWZFSD-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.24
Rot. Bonds6

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

4-(3-ethenoxypropyl)-4-ethylthiepane (PubChem CID 176604602) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 4-(3-ethenoxypropyl)-4-ethylthiepane.

Molecular Properties

Compound Name4-(3-ethenoxypropyl)-4-ethylthiepane
PubChem CID176604602
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name4-(3-ethenoxypropyl)-4-ethylthiepane
SMILESC=COCCCC1(CC)CCCSCC1
InChIInChI=1S/C13H24OS/c1-3-13(7-5-10-14-4-2)8-6-11-15-12-9-13/h4H,2-3,5-12H2,1H3
InChIKeyUYQAAMSKRWZFSD-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.24
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-(Ethenoxymethyl)-2-ethylthiane
CID 176603135
2-(Ethenoxymethyl)-2-ethylthiepane
CID 176603142
3-(Ethenoxymethyl)-3-ethylthiepane 1-oxide
CID 176603212
3-(Ethenoxymethyl)-3-ethylthiane
CID 176603344
4-(3-Ethenoxypropyl)-4-ethylthiepane 1-oxide
CID 176603507
2-(2-Ethenoxyethyl)-2-methylthiepane
CID 176603524
3-(Ethenoxymethyl)-3-methylthiepane 1-oxide
CID 176603598
4-(3-Ethenoxypropyl)-4-ethylthiane
CID 176603754
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane
CID 176603755
4-(3-Ethenoxypropyl)-4-ethylthiepane 1,1-dioxide
CID 176603823
3-(3-Ethenoxypropyl)thiepane
CID 176603982
3-(2-Ethenoxyethyl)-3-methylthiane
CID 176604044

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethenoxypropyl)-4-ethylthiepane?
The IUPAC name of 4-(3-ethenoxypropyl)-4-ethylthiepane (CID 176604602) is 4-(3-ethenoxypropyl)-4-ethylthiepane.
What is the SMILES notation for 4-(3-ethenoxypropyl)-4-ethylthiepane?
The canonical SMILES for 4-(3-ethenoxypropyl)-4-ethylthiepane is C=COCCCC1(CC)CCCSCC1.
What is the InChIKey of 4-(3-ethenoxypropyl)-4-ethylthiepane?
The InChIKey is UYQAAMSKRWZFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-3-13(7-5-10-14-4-2)8-6-11-15-12-9-13/h4H,2-3,5-12H2,1H3.
What are the key properties of 4-(3-ethenoxypropyl)-4-ethylthiepane?
4-(3-ethenoxypropyl)-4-ethylthiepane has a molecular weight of 228.40 g/mol, XLogP of 4.24, 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 is sourced from PubChem (CID 176604602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).