2-(2-ethenoxyethyl)-2-methylthiepane

C11H20OS — CID 176603524

IUPAC2-(2-ethenoxyethyl)-2-methylthiepane
SMILESC=COCCC1(C)CCCCCS1
InChIInChI=1S/C11H20OS/c1-3-12-9-8-11(2)7-5-4-6-10-13-11/h3H,1,4-10H2,2H3
InChIKeyNLQCKUVRWCRTFX-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.60
Rot. Bonds4

About 2-(2-ethenoxyethyl)-2-methylthiepane

2-(2-ethenoxyethyl)-2-methylthiepane (PubChem CID 176603524) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 2-(2-ethenoxyethyl)-2-methylthiepane.

Molecular Properties

Compound Name2-(2-ethenoxyethyl)-2-methylthiepane
PubChem CID176603524
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name2-(2-ethenoxyethyl)-2-methylthiepane
SMILESC=COCCC1(C)CCCCCS1
InChIInChI=1S/C11H20OS/c1-3-12-9-8-11(2)7-5-4-6-10-13-11/h3H,1,4-10H2,2H3
InChIKeyNLQCKUVRWCRTFX-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.60
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-(Ethenoxymethyl)-2-ethylthiane
CID 176603135
2-(Ethenoxymethyl)-2-ethylthiepane
CID 176603142
2-(2-Ethenoxyethyl)-2-methylthiepane 1-oxide
CID 176603186
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
CID 176603542
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane
CID 176603551
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane
CID 176603755
2-(Ethenoxymethyl)-2-methylthiocane
CID 176603885
2-(3-Ethenoxypropyl)-2-ethylthiocane
CID 176603921
3-(3-Ethenoxypropyl)thiepane
CID 176603982
3-[3-[(E)-prop-1-enoxy]propyl]thiepane
CID 176604126
2-(3-Ethenoxypropyl)-2-ethylthiolane
CID 176604161

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenoxyethyl)-2-methylthiepane?
The IUPAC name of 2-(2-ethenoxyethyl)-2-methylthiepane (CID 176603524) is 2-(2-ethenoxyethyl)-2-methylthiepane.
What is the SMILES notation for 2-(2-ethenoxyethyl)-2-methylthiepane?
The canonical SMILES for 2-(2-ethenoxyethyl)-2-methylthiepane is C=COCCC1(C)CCCCCS1.
What is the InChIKey of 2-(2-ethenoxyethyl)-2-methylthiepane?
The InChIKey is NLQCKUVRWCRTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-12-9-8-11(2)7-5-4-6-10-13-11/h3H,1,4-10H2,2H3.
What are the key properties of 2-(2-ethenoxyethyl)-2-methylthiepane?
2-(2-ethenoxyethyl)-2-methylthiepane has a molecular weight of 200.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenoxyethyl)-2-methylthiepane is sourced from PubChem (CID 176603524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).