4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine

C15H28S — CID 13179779

IUPAC4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine
SMILESCC1=C(C(C)(C)C)C(C)(C)CSCC1(C)C
InChIInChI=1S/C15H28S/c1-11-12(13(2,3)4)15(7,8)10-16-9-14(11,5)6/h9-10H2,1-8H3
InChIKeyLHZAFPMPUXAZMH-UHFFFAOYSA-N
MW240.46 g/mol
LogP5.15
Rot. Bonds

About 4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine

4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine (PubChem CID 13179779) has the molecular formula C15H28S and a molecular weight of 240.46 g/mol. Its IUPAC name is 4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine.

Molecular Properties

Compound Name4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine
PubChem CID13179779
Molecular FormulaC15H28S
Molecular Weight240.46 g/mol
Exact Mass240.19
IUPAC Name4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine
SMILESCC1=C(C(C)(C)C)C(C)(C)CSCC1(C)C
InChIInChI=1S/C15H28S/c1-11-12(13(2,3)4)15(7,8)10-16-9-14(11,5)6/h9-10H2,1-8H3
InChIKeyLHZAFPMPUXAZMH-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.46
LogP ≤ 55.15
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 4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine?
The IUPAC name of 4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine (CID 13179779) is 4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine.
What is the SMILES notation for 4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine?
The canonical SMILES for 4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine is CC1=C(C(C)(C)C)C(C)(C)CSCC1(C)C.
What is the InChIKey of 4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine?
The InChIKey is LHZAFPMPUXAZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28S/c1-11-12(13(2,3)4)15(7,8)10-16-9-14(11,5)6/h9-10H2,1-8H3.
What are the key properties of 4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine?
4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine has a molecular weight of 240.46 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,3,5,6,6-pentamethyl-2,7-dihydrothiepine is sourced from PubChem (CID 13179779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).