3-(1-ethenoxyethyl)thiepane 1-oxide

C10H18O2S — CID 176604715

IUPAC3-(1-ethenoxyethyl)thiepane 1-oxide
SMILESC=COC(C)C1CCCCS(=O)C1
InChIInChI=1S/C10H18O2S/c1-3-12-9(2)10-6-4-5-7-13(11)8-10/h3,9-10H,1,4-8H2,2H3
InChIKeyIRCPDRQYQSJADM-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.08
Rot. Bonds3

About 3-(1-ethenoxyethyl)thiepane 1-oxide

3-(1-ethenoxyethyl)thiepane 1-oxide (PubChem CID 176604715) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-(1-ethenoxyethyl)thiepane 1-oxide.

Molecular Properties

Compound Name3-(1-ethenoxyethyl)thiepane 1-oxide
PubChem CID176604715
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-(1-ethenoxyethyl)thiepane 1-oxide
SMILESC=COC(C)C1CCCCS(=O)C1
InChIInChI=1S/C10H18O2S/c1-3-12-9(2)10-6-4-5-7-13(11)8-10/h3,9-10H,1,4-8H2,2H3
InChIKeyIRCPDRQYQSJADM-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-(1-ethenoxyethyl)thiepane 1-oxide 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-(2-Ethenoxyethyl)-2-methylthiepane 1,1-dioxide
CID 176603019
2-(2-Ethenoxyethyl)-2-methylthiepane 1-oxide
CID 176603186
3-(Ethenoxymethyl)-3-ethylthiepane 1-oxide
CID 176603212
3-(1-Ethenoxyethyl)thiane 1-oxide
CID 176603311
3-[3-[(E)-prop-1-enoxy]propyl]thiepane 1-oxide
CID 176603468
2-(Ethenoxymethyl)-2-ethylthiane 1-oxide
CID 176603484
4-(3-Ethenoxypropyl)-4-ethylthiepane 1-oxide
CID 176603507
3-(3-Ethenoxypropyl)thiepane 1,1-dioxide
CID 176603556
3-(Ethenoxymethyl)-3-methylthiepane 1-oxide
CID 176603598
3-(1-Ethenoxyethyl)thiepane 1,1-dioxide
CID 176603737
4-(3-Ethenoxypropyl)-4-ethylthiepane 1,1-dioxide
CID 176603823
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide
CID 176603914

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethenoxyethyl)thiepane 1-oxide?
The IUPAC name of 3-(1-ethenoxyethyl)thiepane 1-oxide (CID 176604715) is 3-(1-ethenoxyethyl)thiepane 1-oxide.
What is the SMILES notation for 3-(1-ethenoxyethyl)thiepane 1-oxide?
The canonical SMILES for 3-(1-ethenoxyethyl)thiepane 1-oxide is C=COC(C)C1CCCCS(=O)C1.
What is the InChIKey of 3-(1-ethenoxyethyl)thiepane 1-oxide?
The InChIKey is IRCPDRQYQSJADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-12-9(2)10-6-4-5-7-13(11)8-10/h3,9-10H,1,4-8H2,2H3.
What are the key properties of 3-(1-ethenoxyethyl)thiepane 1-oxide?
3-(1-ethenoxyethyl)thiepane 1-oxide has a molecular weight of 202.32 g/mol, XLogP of 2.08, 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 1-oxide is sourced from PubChem (CID 176604715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).