3-(1-ethenoxyethyl)thiepane

C10H18OS — CID 176604259

IUPAC3-(1-ethenoxyethyl)thiepane
SMILESC=COC(C)C1CCCCSC1
InChIInChI=1S/C10H18OS/c1-3-11-9(2)10-6-4-5-7-12-8-10/h3,9-10H,1,4-8H2,2H3
InChIKeyQIRIZXNDHGEZJV-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.07
Rot. Bonds3

About 3-(1-ethenoxyethyl)thiepane

3-(1-ethenoxyethyl)thiepane (PubChem CID 176604259) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-(1-ethenoxyethyl)thiepane.

Molecular Properties

Compound Name3-(1-ethenoxyethyl)thiepane
PubChem CID176604259
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name3-(1-ethenoxyethyl)thiepane
SMILESC=COC(C)C1CCCCSC1
InChIInChI=1S/C10H18OS/c1-3-11-9(2)10-6-4-5-7-12-8-10/h3,9-10H,1,4-8H2,2H3
InChIKeyQIRIZXNDHGEZJV-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-ethylthiane
CID 176603135
2-(Ethenoxymethyl)-2-ethylthiepane
CID 176603142
2-(2-Ethenoxyethyl)-2-methylthiepane
CID 176603524
3-(1-Ethenoxyethyl)thiepane 1,1-dioxide
CID 176603737
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane
CID 176603755
4-(1-Ethenoxyethyl)thiocane
CID 176603791
3-[1-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603822
3-(3-Ethenoxypropyl)thiepane
CID 176603982
3-[1-[(E)-prop-1-enoxy]ethyl]thiepane
CID 176604186
3-(Ethenoxymethyl)-3-methylthiepane
CID 176604372
4-(3-Ethenoxypropyl)-4-ethylthiepane
CID 176604602
3-(1-Ethenoxyethyl)thiepane 1-oxide
CID 176604715

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethenoxyethyl)thiepane?
The IUPAC name of 3-(1-ethenoxyethyl)thiepane (CID 176604259) is 3-(1-ethenoxyethyl)thiepane.
What is the SMILES notation for 3-(1-ethenoxyethyl)thiepane?
The canonical SMILES for 3-(1-ethenoxyethyl)thiepane is C=COC(C)C1CCCCSC1.
What is the InChIKey of 3-(1-ethenoxyethyl)thiepane?
The InChIKey is QIRIZXNDHGEZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-11-9(2)10-6-4-5-7-12-8-10/h3,9-10H,1,4-8H2,2H3.
What are the key properties of 3-(1-ethenoxyethyl)thiepane?
3-(1-ethenoxyethyl)thiepane 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-(1-ethenoxyethyl)thiepane is sourced from PubChem (CID 176604259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).