4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane

C26H50OS — CID 157261746

IUPAC4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane
SMILESCC(C)(C)C1CC=CC1.CC(C)(C)C1CCOCC1.CC(C)(C)C1CCSC1
InChIInChI=1S/C9H18O.C9H16.C8H16S/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-8;1-8(2,3)7-4-5-9-6-7/h8H,4-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyAXNSCDOTNXPKHZ-UHFFFAOYSA-N
MW410.75 g/mol
LogP8.24
Rot. Bonds

About 4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane

4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane (PubChem CID 157261746) has the molecular formula C26H50OS and a molecular weight of 410.75 g/mol. Its IUPAC name is 4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane.

Molecular Properties

Compound Name4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane
PubChem CID157261746
Molecular FormulaC26H50OS
Molecular Weight410.75 g/mol
Exact Mass410.36
IUPAC Name4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane
SMILESCC(C)(C)C1CC=CC1.CC(C)(C)C1CCOCC1.CC(C)(C)C1CCSC1
InChIInChI=1S/C9H18O.C9H16.C8H16S/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-8;1-8(2,3)7-4-5-9-6-7/h8H,4-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyAXNSCDOTNXPKHZ-UHFFFAOYSA-N
XLogP8.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.75
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane 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

3-(Ethylthio)-3-methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)-4-pentenal diethyl monothioacetal
CID 129878636
(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
CID 57240776
4,4-dimethyl-2-[[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl]-1,3-oxathiane
CID 59061833
1-(2,2-Dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane
CID 161319509
4,4-Dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane
CID 20582807

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane?
The IUPAC name of 4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane (CID 157261746) is 4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane.
What is the SMILES notation for 4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane?
The canonical SMILES for 4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane is CC(C)(C)C1CC=CC1.CC(C)(C)C1CCOCC1.CC(C)(C)C1CCSC1.
What is the InChIKey of 4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane?
The InChIKey is AXNSCDOTNXPKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C9H16.C8H16S/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-8;1-8(2,3)7-4-5-9-6-7/h8H,4-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane?
4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane has a molecular weight of 410.75 g/mol, XLogP of 8.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane is sourced from PubChem (CID 157261746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).