3-tert-butylsulfanylcyclopentene

C9H16S — CID 12622859

IUPAC3-tert-butylsulfanylcyclopentene
SMILESCC(C)(C)SC1C=CCC1
InChIInChI=1S/C9H16S/c1-9(2,3)10-8-6-4-5-7-8/h4,6,8H,5,7H2,1-3H3
InChIKeyBTIZXMLNKLAFJJ-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.24
Rot. Bonds1

About 3-tert-butylsulfanylcyclopentene

3-tert-butylsulfanylcyclopentene (PubChem CID 12622859) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 3-tert-butylsulfanylcyclopentene.

Molecular Properties

Compound Name3-tert-butylsulfanylcyclopentene
PubChem CID12622859
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name3-tert-butylsulfanylcyclopentene
SMILESCC(C)(C)SC1C=CCC1
InChIInChI=1S/C9H16S/c1-9(2,3)10-8-6-4-5-7-8/h4,6,8H,5,7H2,1-3H3
InChIKeyBTIZXMLNKLAFJJ-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
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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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanylcyclopentene?
The IUPAC name of 3-tert-butylsulfanylcyclopentene (CID 12622859) is 3-tert-butylsulfanylcyclopentene.
What is the SMILES notation for 3-tert-butylsulfanylcyclopentene?
The canonical SMILES for 3-tert-butylsulfanylcyclopentene is CC(C)(C)SC1C=CCC1.
What is the InChIKey of 3-tert-butylsulfanylcyclopentene?
The InChIKey is BTIZXMLNKLAFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-9(2,3)10-8-6-4-5-7-8/h4,6,8H,5,7H2,1-3H3.
What are the key properties of 3-tert-butylsulfanylcyclopentene?
3-tert-butylsulfanylcyclopentene has a molecular weight of 156.29 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanylcyclopentene is sourced from PubChem (CID 12622859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).