2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene

C20H36S — CID 134401951

IUPAC2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene
SMILESCCC(C)(c1ccc(C(C)(CC)C(C)(C)C)s1)C(C)(C)C
InChIInChI=1S/C20H36S/c1-11-19(9,17(3,4)5)15-13-14-16(21-15)20(10,12-2)18(6,7)8/h13-14H,11-12H2,1-10H3
InChIKeyFYMGWTOVOPDNIS-UHFFFAOYSA-N
MW308.57 g/mol
LogP7.18
Rot. Bonds4

About 2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene

2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene (PubChem CID 134401951) has the molecular formula C20H36S and a molecular weight of 308.57 g/mol. Its IUPAC name is 2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene.

Molecular Properties

Compound Name2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene
PubChem CID134401951
Molecular FormulaC20H36S
Molecular Weight308.57 g/mol
Exact Mass308.25
IUPAC Name2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene
SMILESCCC(C)(c1ccc(C(C)(CC)C(C)(C)C)s1)C(C)(C)C
InChIInChI=1S/C20H36S/c1-11-19(9,17(3,4)5)15-13-14-16(21-15)20(10,12-2)18(6,7)8/h13-14H,11-12H2,1-10H3
InChIKeyFYMGWTOVOPDNIS-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.57
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene?
The IUPAC name of 2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene (CID 134401951) is 2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene.
What is the SMILES notation for 2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene?
The canonical SMILES for 2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene is CCC(C)(c1ccc(C(C)(CC)C(C)(C)C)s1)C(C)(C)C.
What is the InChIKey of 2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene?
The InChIKey is FYMGWTOVOPDNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36S/c1-11-19(9,17(3,4)5)15-13-14-16(21-15)20(10,12-2)18(6,7)8/h13-14H,11-12H2,1-10H3.
What are the key properties of 2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene?
2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene has a molecular weight of 308.57 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,2,3-trimethylpentan-3-yl)thiophene is sourced from PubChem (CID 134401951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).