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

C12H22OS — CID 176604126

IUPAC3-[3-[(E)-prop-1-enoxy]propyl]thiepane
SMILESC/C=C/OCCCC1CCCCSC1
InChIInChI=1S/C12H22OS/c1-2-8-13-9-5-7-12-6-3-4-10-14-11-12/h2,8,12H,3-7,9-11H2,1H3/b8-2+
InChIKeyOBTBUWLXGBNISN-KRXBUXKQSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds5

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

3-[3-[(E)-prop-1-enoxy]propyl]thiepane (PubChem CID 176604126) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3-[3-[(E)-prop-1-enoxy]propyl]thiepane.

Molecular Properties

Compound Name3-[3-[(E)-prop-1-enoxy]propyl]thiepane
PubChem CID176604126
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3-[3-[(E)-prop-1-enoxy]propyl]thiepane
SMILESC/C=C/OCCCC1CCCCSC1
InChIInChI=1S/C12H22OS/c1-2-8-13-9-5-7-12-6-3-4-10-14-11-12/h2,8,12H,3-7,9-11H2,1H3/b8-2+
InChIKeyOBTBUWLXGBNISN-KRXBUXKQSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.85
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'}

Analyze 3-[3-[(E)-prop-1-enoxy]propyl]thiepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603030
3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
2-(Ethenoxymethyl)-2-ethylthiepane
CID 176603142
3-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603209
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane
CID 176603401
3-[3-[(E)-prop-1-enoxy]propyl]thiepane 1-oxide
CID 176603468
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
2-(2-Ethenoxyethyl)-2-methylthiepane
CID 176603524
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603535
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
CID 176603542
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane
CID 176603551
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiepane 1,1-dioxide
CID 176603649

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-prop-1-enoxy]propyl]thiepane?
The IUPAC name of 3-[3-[(E)-prop-1-enoxy]propyl]thiepane (CID 176604126) is 3-[3-[(E)-prop-1-enoxy]propyl]thiepane.
What is the SMILES notation for 3-[3-[(E)-prop-1-enoxy]propyl]thiepane?
The canonical SMILES for 3-[3-[(E)-prop-1-enoxy]propyl]thiepane is C/C=C/OCCCC1CCCCSC1.
What is the InChIKey of 3-[3-[(E)-prop-1-enoxy]propyl]thiepane?
The InChIKey is OBTBUWLXGBNISN-KRXBUXKQSA-N. The full InChI is InChI=1S/C12H22OS/c1-2-8-13-9-5-7-12-6-3-4-10-14-11-12/h2,8,12H,3-7,9-11H2,1H3/b8-2+.
What are the key properties of 3-[3-[(E)-prop-1-enoxy]propyl]thiepane?
3-[3-[(E)-prop-1-enoxy]propyl]thiepane has a molecular weight of 214.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-prop-1-enoxy]propyl]thiepane is sourced from PubChem (CID 176604126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).