3,6-ditert-butyl-1-benzothiophene

C16H22S — CID 59402895

IUPAC3,6-ditert-butyl-1-benzothiophene
SMILESCC(C)(C)c1ccc2c(C(C)(C)C)csc2c1
InChIInChI=1S/C16H22S/c1-15(2,3)11-7-8-12-13(16(4,5)6)10-17-14(12)9-11/h7-10H,1-6H3
InChIKeyNWFZATORWLWSNB-UHFFFAOYSA-N
MW246.42 g/mol
LogP5.50
Rot. Bonds

About 3,6-ditert-butyl-1-benzothiophene

3,6-ditert-butyl-1-benzothiophene (PubChem CID 59402895) has the molecular formula C16H22S and a molecular weight of 246.42 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-benzothiophene.

Molecular Properties

Compound Name3,6-ditert-butyl-1-benzothiophene
PubChem CID59402895
Molecular FormulaC16H22S
Molecular Weight246.42 g/mol
Exact Mass246.14
IUPAC Name3,6-ditert-butyl-1-benzothiophene
SMILESCC(C)(C)c1ccc2c(C(C)(C)C)csc2c1
InChIInChI=1S/C16H22S/c1-15(2,3)11-7-8-12-13(16(4,5)6)10-17-14(12)9-11/h7-10H,1-6H3
InChIKeyNWFZATORWLWSNB-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene
CID 167162673
2-methyl-2-(3-methyl-1-benzothiophen-6-yl)propanoic acid
CID 117205059
3-tert-butyl-7-phenyldibenzothiophene
CID 138708120
7-tert-butyl-3,4-dimethyldibenzothiophene
CID 167531835
6-tert-butylthieno[3,2-b]thiophene
CID 177123620
1,3,4,7,9,10-hexatert-butylperylene
CID 58273316
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene
CID 123877985
3,6-ditert-butyl-1-(3,6-ditert-butyl-2-methylidenenaphthalen-1-ylidene)-2-methylidenenaphthalene
CID 173284561
6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene
CID 102580108
4-tert-butyl-3-methoxy-2-methylthiophene
CID 146377000
2-(2,6-ditert-butylnaphthalen-1-yl)thiophene
CID 169050425

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-benzothiophene?
The IUPAC name of 3,6-ditert-butyl-1-benzothiophene (CID 59402895) is 3,6-ditert-butyl-1-benzothiophene.
What is the SMILES notation for 3,6-ditert-butyl-1-benzothiophene?
The canonical SMILES for 3,6-ditert-butyl-1-benzothiophene is CC(C)(C)c1ccc2c(C(C)(C)C)csc2c1.
What is the InChIKey of 3,6-ditert-butyl-1-benzothiophene?
The InChIKey is NWFZATORWLWSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22S/c1-15(2,3)11-7-8-12-13(16(4,5)6)10-17-14(12)9-11/h7-10H,1-6H3.
What are the key properties of 3,6-ditert-butyl-1-benzothiophene?
3,6-ditert-butyl-1-benzothiophene has a molecular weight of 246.42 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-benzothiophene is sourced from PubChem (CID 59402895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).