3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene

C10H16S — CID 14110952

IUPAC3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCC(C)(C)C1SC2C=CC1C2
InChIInChI=1S/C10H16S/c1-10(2,3)9-7-4-5-8(6-7)11-9/h4-5,7-9H,6H2,1-3H3
InChIKeyRNLCPBMJLPXPMA-UHFFFAOYSA-N
MW168.30 g/mol
LogP3.09
Rot. Bonds

About 3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene

3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene (PubChem CID 14110952) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is 3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
PubChem CID14110952
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCC(C)(C)C1SC2C=CC1C2
InChIInChI=1S/C10H16S/c1-10(2,3)9-7-4-5-8(6-7)11-9/h4-5,7-9H,6H2,1-3H3
InChIKeyRNLCPBMJLPXPMA-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,7,7-Trimethyl-6-thiabicyclo[3.2.1]oct-3-ene
CID 110922
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
7,9,9-Trimethyl-1,4-dithiaspiro[4.5]dec-6-ene
CID 12616889
3-Methyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429912
3-Ethyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429915
3-Propyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429918
3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
3-Propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429920
3-Cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429924
(1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 14110953
5-Heptan-3-yl-2,3-dihydrothiophene
CID 100984300
3-(7-Thio-4-undecenyl)tetrahydrothiophene
CID 129812798

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene (CID 14110952) is 3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene is CC(C)(C)C1SC2C=CC1C2.
What is the InChIKey of 3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene?
The InChIKey is RNLCPBMJLPXPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-10(2,3)9-7-4-5-8(6-7)11-9/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene?
3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene has a molecular weight of 168.30 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 14110952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).