1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane

C14H26S — CID 89228341

IUPAC1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane
SMILESC=C(CSC(C)(C)C)CC1(C)CCCC1
InChIInChI=1S/C14H26S/c1-12(11-15-13(2,3)4)10-14(5)8-6-7-9-14/h1,6-11H2,2-5H3
InChIKeyPSFDLDGNZMBNGO-UHFFFAOYSA-N
MW226.43 g/mol
LogP5.04
Rot. Bonds4

About 1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane

1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane (PubChem CID 89228341) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane.

Molecular Properties

Compound Name1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane
PubChem CID89228341
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane
SMILESC=C(CSC(C)(C)C)CC1(C)CCCC1
InChIInChI=1S/C14H26S/c1-12(11-15-13(2,3)4)10-14(5)8-6-7-9-14/h1,6-11H2,2-5H3
InChIKeyPSFDLDGNZMBNGO-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.04
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 1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane?
The IUPAC name of 1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane (CID 89228341) is 1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane.
What is the SMILES notation for 1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane?
The canonical SMILES for 1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane is C=C(CSC(C)(C)C)CC1(C)CCCC1.
What is the InChIKey of 1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane?
The InChIKey is PSFDLDGNZMBNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-12(11-15-13(2,3)4)10-14(5)8-6-7-9-14/h1,6-11H2,2-5H3.
What are the key properties of 1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane?
1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane has a molecular weight of 226.43 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane is sourced from PubChem (CID 89228341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).