3-[1-[(E)-prop-1-enoxy]ethyl]thiepane

C11H20OS — CID 176604186

IUPAC3-[1-[(E)-prop-1-enoxy]ethyl]thiepane
SMILESC/C=C/OC(C)C1CCCCSC1
InChIInChI=1S/C11H20OS/c1-3-7-12-10(2)11-6-4-5-8-13-9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyGHHFGVAIKTUOTI-XVNBXDOJSA-N
MW200.35 g/mol
LogP3.46
Rot. Bonds3

About 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane

3-[1-[(E)-prop-1-enoxy]ethyl]thiepane (PubChem CID 176604186) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane.

Molecular Properties

Compound Name3-[1-[(E)-prop-1-enoxy]ethyl]thiepane
PubChem CID176604186
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name3-[1-[(E)-prop-1-enoxy]ethyl]thiepane
SMILESC/C=C/OC(C)C1CCCCSC1
InChIInChI=1S/C11H20OS/c1-3-7-12-10(2)11-6-4-5-8-13-9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyGHHFGVAIKTUOTI-XVNBXDOJSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.46
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

3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
3-[1-(Cyclopentylidenemethoxy)ethyl]thiepane
CID 176603207
3-[3-[(E)-prop-1-enoxy]propyl]thiepane 1-oxide
CID 176603468
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane
CID 176603551
3-[1-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603744
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane
CID 176603755
3-[1-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603822
4-[1-(2-Methylprop-1-enoxy)ethyl]thiocane
CID 176603829
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide
CID 176603914
3-[3-[(E)-prop-1-enoxy]propyl]thiepane
CID 176604126
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-[1-[(E)-prop-1-enoxy]ethyl]thiepane?
The IUPAC name of 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane (CID 176604186) is 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane.
What is the SMILES notation for 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane?
The canonical SMILES for 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane is C/C=C/OC(C)C1CCCCSC1.
What is the InChIKey of 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane?
The InChIKey is GHHFGVAIKTUOTI-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-7-12-10(2)11-6-4-5-8-13-9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+.
What are the key properties of 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane?
3-[1-[(E)-prop-1-enoxy]ethyl]thiepane has a molecular weight of 200.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane is sourced from PubChem (CID 176604186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).