3-(ethenoxymethyl)-3-methylthiepane

C10H18OS — CID 176604372

IUPAC3-(ethenoxymethyl)-3-methylthiepane
SMILESC=COCC1(C)CCCCSC1
InChIInChI=1S/C10H18OS/c1-3-11-8-10(2)6-4-5-7-12-9-10/h3H,1,4-9H2,2H3
InChIKeyKCPNKTYBQVSTBY-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.07
Rot. Bonds3

About 3-(ethenoxymethyl)-3-methylthiepane

3-(ethenoxymethyl)-3-methylthiepane (PubChem CID 176604372) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-(ethenoxymethyl)-3-methylthiepane.

Molecular Properties

Compound Name3-(ethenoxymethyl)-3-methylthiepane
PubChem CID176604372
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name3-(ethenoxymethyl)-3-methylthiepane
SMILESC=COCC1(C)CCCCSC1
InChIInChI=1S/C10H18OS/c1-3-11-8-10(2)6-4-5-7-12-9-10/h3H,1,4-9H2,2H3
InChIKeyKCPNKTYBQVSTBY-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

2-(Ethenoxymethyl)-2-ethylthiepane
CID 176603142
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane
CID 176603168
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-(Ethenoxymethyl)-3-methylthiepane 1,1-dioxide
CID 176603934
3-(2-Ethenoxyethyl)-3-methylthiane
CID 176604044
3-(1-Ethenoxyethyl)thiepane
CID 176604259
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane
CID 176604270

Frequently Asked Questions

What is the IUPAC name of 3-(ethenoxymethyl)-3-methylthiepane?
The IUPAC name of 3-(ethenoxymethyl)-3-methylthiepane (CID 176604372) is 3-(ethenoxymethyl)-3-methylthiepane.
What is the SMILES notation for 3-(ethenoxymethyl)-3-methylthiepane?
The canonical SMILES for 3-(ethenoxymethyl)-3-methylthiepane is C=COCC1(C)CCCCSC1.
What is the InChIKey of 3-(ethenoxymethyl)-3-methylthiepane?
The InChIKey is KCPNKTYBQVSTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-11-8-10(2)6-4-5-7-12-9-10/h3H,1,4-9H2,2H3.
What are the key properties of 3-(ethenoxymethyl)-3-methylthiepane?
3-(ethenoxymethyl)-3-methylthiepane has a molecular weight of 186.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethenoxymethyl)-3-methylthiepane is sourced from PubChem (CID 176604372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).