ethane;6,6,8-trimethylcyclohepta[b]thiophene

C16H26S — CID 142150730

IUPACethane;6,6,8-trimethylcyclohepta[b]thiophene
SMILESCC.CC.CC1=CC(C)(C)C=Cc2ccsc21
InChIInChI=1S/C12H14S.2C2H6/c1-9-8-12(2,3)6-4-10-5-7-13-11(9)10;2*1-2/h4-8H,1-3H3;2*1-2H3
InChIKeyIWOOHLZQVWOFJJ-UHFFFAOYSA-N
MW250.45 g/mol
LogP6.26
Rot. Bonds

About ethane;6,6,8-trimethylcyclohepta[b]thiophene

ethane;6,6,8-trimethylcyclohepta[b]thiophene (PubChem CID 142150730) has the molecular formula C16H26S and a molecular weight of 250.45 g/mol. Its IUPAC name is ethane;6,6,8-trimethylcyclohepta[b]thiophene.

Molecular Properties

Compound Nameethane;6,6,8-trimethylcyclohepta[b]thiophene
PubChem CID142150730
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Nameethane;6,6,8-trimethylcyclohepta[b]thiophene
SMILESCC.CC.CC1=CC(C)(C)C=Cc2ccsc21
InChIInChI=1S/C12H14S.2C2H6/c1-9-8-12(2,3)6-4-10-5-7-13-11(9)10;2*1-2/h4-8H,1-3H3;2*1-2H3
InChIKeyIWOOHLZQVWOFJJ-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.45
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;6,6,8-trimethylcyclohepta[b]thiophene?
The IUPAC name of ethane;6,6,8-trimethylcyclohepta[b]thiophene (CID 142150730) is ethane;6,6,8-trimethylcyclohepta[b]thiophene.
What is the SMILES notation for ethane;6,6,8-trimethylcyclohepta[b]thiophene?
The canonical SMILES for ethane;6,6,8-trimethylcyclohepta[b]thiophene is CC.CC.CC1=CC(C)(C)C=Cc2ccsc21.
What is the InChIKey of ethane;6,6,8-trimethylcyclohepta[b]thiophene?
The InChIKey is IWOOHLZQVWOFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S.2C2H6/c1-9-8-12(2,3)6-4-10-5-7-13-11(9)10;2*1-2/h4-8H,1-3H3;2*1-2H3.
What are the key properties of ethane;6,6,8-trimethylcyclohepta[b]thiophene?
ethane;6,6,8-trimethylcyclohepta[b]thiophene has a molecular weight of 250.45 g/mol, XLogP of 6.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6,6,8-trimethylcyclohepta[b]thiophene is sourced from PubChem (CID 142150730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).