4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene

C12H18S — CID 23542138

IUPAC4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCC(C)(C)C1CCCc2sccc21
InChIInChI=1S/C12H18S/c1-12(2,3)10-5-4-6-11-9(10)7-8-13-11/h7-8,10H,4-6H2,1-3H3
InChIKeyCAFSJZYPBBARHY-UHFFFAOYSA-N
MW194.34 g/mol
LogP4.21
Rot. Bonds

About 4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene

4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 23542138) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID23542138
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCC(C)(C)C1CCCc2sccc21
InChIInChI=1S/C12H18S/c1-12(2,3)10-5-4-6-11-9(10)7-8-13-11/h7-8,10H,4-6H2,1-3H3
InChIKeyCAFSJZYPBBARHY-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Phenylthiophene
CID 75473
3-Methylbenzo[b]thiophene
CID 73817
Benzothiophene, 4,5,6,7-tetrahydro-
CID 22946
Benzo(b)thiophene, 4-methyl-
CID 84345
2,4-Di-tert-butylthiophene
CID 602490
Benzo(b)thiophene, dimethyl-
CID 34778
Thiophene, 2,3-diisopropyl
CID 6429940
Thiophene, 2,4-diisopropyl
CID 6429944
3-Ethylbenzothiophene
CID 12256126
2-Ethylsulfanyl-4-phenylthiophene
CID 23254574
3-Methyl-2-(3,7,11-trimethyldodecyl)thiophene
CID 574083
Thiophene, 2-ethyl-4-isopropyl
CID 6429950

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene (CID 23542138) is 4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene is CC(C)(C)C1CCCc2sccc21.
What is the InChIKey of 4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is CAFSJZYPBBARHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-12(2,3)10-5-4-6-11-9(10)7-8-13-11/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene?
4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 194.34 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 23542138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).