6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene

C19H28S — CID 143322112

IUPAC6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene
SMILESCCC(C)(CC)c1cc2c(s1)=CC=C(C(C)(C)C)CC=2
InChIInChI=1S/C19H28S/c1-7-19(6,8-2)17-13-14-9-10-15(18(3,4)5)11-12-16(14)20-17/h9,11-13H,7-8,10H2,1-6H3
InChIKeySFMCMUYMDVCUPV-UHFFFAOYSA-N
MW288.50 g/mol
LogP4.76
Rot. Bonds3

About 6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene

6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene (PubChem CID 143322112) has the molecular formula C19H28S and a molecular weight of 288.50 g/mol. Its IUPAC name is 6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene.

Molecular Properties

Compound Name6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene
PubChem CID143322112
Molecular FormulaC19H28S
Molecular Weight288.50 g/mol
Exact Mass288.19
IUPAC Name6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene
SMILESCCC(C)(CC)c1cc2c(s1)=CC=C(C(C)(C)C)CC=2
InChIInChI=1S/C19H28S/c1-7-19(6,8-2)17-13-14-9-10-15(18(3,4)5)11-12-16(14)20-17/h9,11-13H,7-8,10H2,1-6H3
InChIKeySFMCMUYMDVCUPV-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.50
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]
CID 15442903
2-Tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium
CID 90962471
6-Ethyl-3,6-dimethyl-1-prop-1-en-2-ylsulfanylcyclohexa-1,3-diene
CID 134444761
2-[(1Z)-buta-1,3-dienyl]-7-tert-butyl-3-methyl-5,6-dihydro-1-benzothiophene
CID 139393060
ethane;2,2,4,4,7,7-hexamethyl-3H-cyclohepta[b]thiopyran
CID 141848438
2,2,4,4,7-Pentamethyl-3,7-dihydrocyclohepta[b]thiopyran
CID 141965600
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4-trimethyl-5-methylidenethiophene
CID 142075092
2,3,4-Trimethyl-2-(3-methylbut-2-enyl)-5-methylidenethiophene
CID 142075097
2-[(2E,6E)-3,7-dimethyldeca-2,6-dienyl]-2,3,4-trimethyl-5-methylidenethiophene
CID 142075098
2,3,4-Trimethyl-5-methylidene-2-(3,3,7-trimethyloct-6-enyl)thiophene
CID 142075102
Ethane;13-ethyl-5,5,13-trimethyl-9-thiatricyclo[8.5.0.02,8]pentadeca-1(15),2(8),3,6,10-pentaene
CID 143143936
6-tert-butyl-2-(3-methylpentan-3-yl)-7H-cyclohepta[b]thiophene
CID 143322061

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene?
The IUPAC name of 6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene (CID 143322112) is 6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene.
What is the SMILES notation for 6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene?
The canonical SMILES for 6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene is CCC(C)(CC)c1cc2c(s1)=CC=C(C(C)(C)C)CC=2.
What is the InChIKey of 6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene?
The InChIKey is SFMCMUYMDVCUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28S/c1-7-19(6,8-2)17-13-14-9-10-15(18(3,4)5)11-12-16(14)20-17/h9,11-13H,7-8,10H2,1-6H3.
What are the key properties of 6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene?
6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene has a molecular weight of 288.50 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(3-methylpentan-3-yl)-5H-cyclohepta[b]thiophene is sourced from PubChem (CID 143322112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).