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

C10H16S — CID 13429919

IUPAC3-butyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCCCCC1SC2C=CC1C2
InChIInChI=1S/C10H16S/c1-2-3-4-10-8-5-6-9(7-8)11-10/h5-6,8-10H,2-4,7H2,1H3
InChIKeyZQVQRCUTBHFRAN-UHFFFAOYSA-N
MW168.30 g/mol
LogP3.24
Rot. Bonds3

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

3-butyl-2-thiabicyclo[2.2.1]hept-5-ene (PubChem CID 13429919) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is 3-butyl-2-thiabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3-butyl-2-thiabicyclo[2.2.1]hept-5-ene
PubChem CID13429919
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name3-butyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCCCCC1SC2C=CC1C2
InChIInChI=1S/C10H16S/c1-2-3-4-10-8-5-6-9(7-8)11-10/h5-6,8-10H,2-4,7H2,1H3
InChIKeyZQVQRCUTBHFRAN-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.24
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
6-Methyl-9-prop-1-en-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 15625911
5-Cyclohexyl-2,3-dihydrothiophene
CID 10899091
Hexahydro-benzo[b]thiophene
CID 67855462
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
1-Isopropyl-4-methyl-3,4-bis(methylthio)-1-cyclohexene
CID 375769
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-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
3-Tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 14110952

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-thiabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3-butyl-2-thiabicyclo[2.2.1]hept-5-ene (CID 13429919) is 3-butyl-2-thiabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3-butyl-2-thiabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3-butyl-2-thiabicyclo[2.2.1]hept-5-ene is CCCCC1SC2C=CC1C2.
What is the InChIKey of 3-butyl-2-thiabicyclo[2.2.1]hept-5-ene?
The InChIKey is ZQVQRCUTBHFRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-2-3-4-10-8-5-6-9(7-8)11-10/h5-6,8-10H,2-4,7H2,1H3.
What are the key properties of 3-butyl-2-thiabicyclo[2.2.1]hept-5-ene?
3-butyl-2-thiabicyclo[2.2.1]hept-5-ene has a molecular weight of 168.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-thiabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 13429919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).