4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene

C12H22S — CID 70658928

IUPAC4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene
SMILESCCC1(CSC(C)(C)C)CC=CC1
InChIInChI=1S/C12H22S/c1-5-12(8-6-7-9-12)10-13-11(2,3)4/h6-7H,5,8-10H2,1-4H3
InChIKeyNOXLWROXNNVKNR-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.26
Rot. Bonds3

About 4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene

4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene (PubChem CID 70658928) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene.

Molecular Properties

Compound Name4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene
PubChem CID70658928
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene
SMILESCCC1(CSC(C)(C)C)CC=CC1
InChIInChI=1S/C12H22S/c1-5-12(8-6-7-9-12)10-13-11(2,3)4/h6-7H,5,8-10H2,1-4H3
InChIKeyNOXLWROXNNVKNR-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.26
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 4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene?
The IUPAC name of 4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene (CID 70658928) is 4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene.
What is the SMILES notation for 4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene?
The canonical SMILES for 4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene is CCC1(CSC(C)(C)C)CC=CC1.
What is the InChIKey of 4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene?
The InChIKey is NOXLWROXNNVKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-5-12(8-6-7-9-12)10-13-11(2,3)4/h6-7H,5,8-10H2,1-4H3.
What are the key properties of 4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene?
4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene has a molecular weight of 198.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfanylmethyl)-4-ethylcyclopentene is sourced from PubChem (CID 70658928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).