2,5-ditert-butyl-2,3-dimethyl-3H-thiophene

C14H26S — CID 163736354

IUPAC2,5-ditert-butyl-2,3-dimethyl-3H-thiophene
SMILESCC1C=C(C(C)(C)C)SC1(C)C(C)(C)C
InChIInChI=1S/C14H26S/c1-10-9-11(12(2,3)4)15-14(10,8)13(5,6)7/h9-10H,1-8H3
InChIKeyLDYASVRDNIOFGQ-UHFFFAOYSA-N
MW226.43 g/mol
LogP5.10
Rot. Bonds

About 2,5-ditert-butyl-2,3-dimethyl-3H-thiophene

2,5-ditert-butyl-2,3-dimethyl-3H-thiophene (PubChem CID 163736354) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 2,5-ditert-butyl-2,3-dimethyl-3H-thiophene.

Molecular Properties

Compound Name2,5-ditert-butyl-2,3-dimethyl-3H-thiophene
PubChem CID163736354
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name2,5-ditert-butyl-2,3-dimethyl-3H-thiophene
SMILESCC1C=C(C(C)(C)C)SC1(C)C(C)(C)C
InChIInChI=1S/C14H26S/c1-10-9-11(12(2,3)4)15-14(10,8)13(5,6)7/h9-10H,1-8H3
InChIKeyLDYASVRDNIOFGQ-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-2,3-dimethyl-3H-thiophene?
The IUPAC name of 2,5-ditert-butyl-2,3-dimethyl-3H-thiophene (CID 163736354) is 2,5-ditert-butyl-2,3-dimethyl-3H-thiophene.
What is the SMILES notation for 2,5-ditert-butyl-2,3-dimethyl-3H-thiophene?
The canonical SMILES for 2,5-ditert-butyl-2,3-dimethyl-3H-thiophene is CC1C=C(C(C)(C)C)SC1(C)C(C)(C)C.
What is the InChIKey of 2,5-ditert-butyl-2,3-dimethyl-3H-thiophene?
The InChIKey is LDYASVRDNIOFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-10-9-11(12(2,3)4)15-14(10,8)13(5,6)7/h9-10H,1-8H3.
What are the key properties of 2,5-ditert-butyl-2,3-dimethyl-3H-thiophene?
2,5-ditert-butyl-2,3-dimethyl-3H-thiophene has a molecular weight of 226.43 g/mol, XLogP of 5.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-2,3-dimethyl-3H-thiophene is sourced from PubChem (CID 163736354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).