5-methylidene-3-(2-methylpropyl)thiepane

C11H20S — CID 54055854

IUPAC5-methylidene-3-(2-methylpropyl)thiepane
SMILESC=C1CCSCC(CC(C)C)C1
InChIInChI=1S/C11H20S/c1-9(2)6-11-7-10(3)4-5-12-8-11/h9,11H,3-8H2,1-2H3
InChIKeyLWEUVBDKPQUSPC-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.73
Rot. Bonds2

About 5-methylidene-3-(2-methylpropyl)thiepane

5-methylidene-3-(2-methylpropyl)thiepane (PubChem CID 54055854) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 5-methylidene-3-(2-methylpropyl)thiepane.

Molecular Properties

Compound Name5-methylidene-3-(2-methylpropyl)thiepane
PubChem CID54055854
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name5-methylidene-3-(2-methylpropyl)thiepane
SMILESC=C1CCSCC(CC(C)C)C1
InChIInChI=1S/C11H20S/c1-9(2)6-11-7-10(3)4-5-12-8-11/h9,11H,3-8H2,1-2H3
InChIKeyLWEUVBDKPQUSPC-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-3-(2-methylpropyl)thiepane?
The IUPAC name of 5-methylidene-3-(2-methylpropyl)thiepane (CID 54055854) is 5-methylidene-3-(2-methylpropyl)thiepane.
What is the SMILES notation for 5-methylidene-3-(2-methylpropyl)thiepane?
The canonical SMILES for 5-methylidene-3-(2-methylpropyl)thiepane is C=C1CCSCC(CC(C)C)C1.
What is the InChIKey of 5-methylidene-3-(2-methylpropyl)thiepane?
The InChIKey is LWEUVBDKPQUSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-9(2)6-11-7-10(3)4-5-12-8-11/h9,11H,3-8H2,1-2H3.
What are the key properties of 5-methylidene-3-(2-methylpropyl)thiepane?
5-methylidene-3-(2-methylpropyl)thiepane has a molecular weight of 184.35 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-3-(2-methylpropyl)thiepane is sourced from PubChem (CID 54055854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).