3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene

C9H14S — CID 13429920

IUPAC3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCC(C)C1SC2C=CC1C2
InChIInChI=1S/C9H14S/c1-6(2)9-7-3-4-8(5-7)10-9/h3-4,6-9H,5H2,1-2H3
InChIKeyPSHWAJNEEUBUBH-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.70
Rot. Bonds1

About 3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene

3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene (PubChem CID 13429920) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene
PubChem CID13429920
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCC(C)C1SC2C=CC1C2
InChIInChI=1S/C9H14S/c1-6(2)9-7-3-4-8(5-7)10-9/h3-4,6-9H,5H2,1-2H3
InChIKeyPSHWAJNEEUBUBH-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 52.70
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
8-Thiabicyclo[4.3.0]non-3-ene
CID 144664
2-Thiabicyclo[2.2.1]hept-5-ene
CID 13429910
6-Methyl-9-prop-1-en-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 15625911
Hexahydro-benzo[b]thiophene
CID 67855462
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
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-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-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene (CID 13429920) is 3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene is CC(C)C1SC2C=CC1C2.
What is the InChIKey of 3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene?
The InChIKey is PSHWAJNEEUBUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-6(2)9-7-3-4-8(5-7)10-9/h3-4,6-9H,5H2,1-2H3.
What are the key properties of 3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene?
3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene has a molecular weight of 154.28 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 13429920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).