2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium

C16H27S+ — CID 71329196

IUPAC2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium
SMILESCC1=CC(C(C)(C)C)=[S+]C(C(C)(C)C)=CC1C
InChIInChI=1S/C16H27S/c1-11-9-13(15(3,4)5)17-14(10-12(11)2)16(6,7)8/h9-11H,1-8H3/q+1
InChIKeyMJGYWTGZCQXMJA-UHFFFAOYSA-N
MW251.46 g/mol
LogP4.81
Rot. Bonds

About 2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium

2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium (PubChem CID 71329196) has the molecular formula C16H27S+ and a molecular weight of 251.46 g/mol. Its IUPAC name is 2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium.

Molecular Properties

Compound Name2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium
PubChem CID71329196
Molecular FormulaC16H27S+
Molecular Weight251.46 g/mol
Exact Mass251.18
IUPAC Name2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium
SMILESCC1=CC(C(C)(C)C)=[S+]C(C(C)(C)C)=CC1C
InChIInChI=1S/C16H27S/c1-11-9-13(15(3,4)5)17-14(10-12(11)2)16(6,7)8/h9-11H,1-8H3/q+1
InChIKeyMJGYWTGZCQXMJA-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium?
The IUPAC name of 2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium (CID 71329196) is 2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium.
What is the SMILES notation for 2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium?
The canonical SMILES for 2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium is CC1=CC(C(C)(C)C)=[S+]C(C(C)(C)C)=CC1C.
What is the InChIKey of 2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium?
The InChIKey is MJGYWTGZCQXMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27S/c1-11-9-13(15(3,4)5)17-14(10-12(11)2)16(6,7)8/h9-11H,1-8H3/q+1.
What are the key properties of 2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium?
2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium has a molecular weight of 251.46 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-4,5-dimethyl-4H-thiepin-1-ium is sourced from PubChem (CID 71329196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).