3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene

C11H18S — CID 121006106

IUPAC3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene
SMILESCC1C2SC(C(C)(C)C)=CC12C
InChIInChI=1S/C11H18S/c1-7-9-11(7,5)6-8(12-9)10(2,3)4/h6-7,9H,1-5H3
InChIKeyNIPVUQXBFPCLTG-UHFFFAOYSA-N
MW182.33 g/mol
LogP3.69
Rot. Bonds

About 3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene

3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene (PubChem CID 121006106) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene
PubChem CID121006106
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene
SMILESCC1C2SC(C(C)(C)C)=CC12C
InChIInChI=1S/C11H18S/c1-7-9-11(7,5)6-8(12-9)10(2,3)4/h6-7,9H,1-5H3
InChIKeyNIPVUQXBFPCLTG-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 123289713
1,1-Dimethyl-5-(2,3,3,4-tetramethylpentan-2-yl)-2,3-dihydrothiophene
CID 129253845
2,5-Ditert-butyl-3-methyl-2,3-dihydrothiophene
CID 139319188
5-(1-Bicyclo[4.1.0]hepta-2,4-dienyl)-2,3-dihydrothiophene
CID 144792520
2,5-ditert-butyl-2,3-dimethyl-3H-thiophene
CID 163736354
2-Ethylsulfanyl-4-methylbicyclo[3.1.0]hex-2-ene
CID 164089803
2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran
CID 166935931
3-(2,2-dimethylpropyl)-3,6-dihydro-2H-thiopyran
CID 167270429
3,5-Ditert-butyl-2,3-dihydrothiophene
CID 172515374
2,4,4-trimethyl-5,7a-dihydro-4aH-cyclopenta[b]thiopyran
CID 12627385

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene?
The IUPAC name of 3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene (CID 121006106) is 3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for 3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for 3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene is CC1C2SC(C(C)(C)C)=CC12C.
What is the InChIKey of 3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene?
The InChIKey is NIPVUQXBFPCLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-7-9-11(7,5)6-8(12-9)10(2,3)4/h6-7,9H,1-5H3.
What are the key properties of 3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene?
3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene has a molecular weight of 182.33 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,6-dimethyl-2-thiabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 121006106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).