2-methyl-2-pentylthiirane

C8H16S — CID 86176563

IUPAC2-methyl-2-pentylthiirane
SMILESCCCCCC1(C)CS1
InChIInChI=1S/C8H16S/c1-3-4-5-6-8(2)7-9-8/h3-7H2,1-2H3
InChIKeyAKDVNSVJWMIKQD-UHFFFAOYSA-N
MW144.28 g/mol
LogP3.07
Rot. Bonds4

About 2-methyl-2-pentylthiirane

2-methyl-2-pentylthiirane (PubChem CID 86176563) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is 2-methyl-2-pentylthiirane.

Molecular Properties

Compound Name2-methyl-2-pentylthiirane
PubChem CID86176563
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Name2-methyl-2-pentylthiirane
SMILESCCCCCC1(C)CS1
InChIInChI=1S/C8H16S/c1-3-4-5-6-8(2)7-9-8/h3-7H2,1-2H3
InChIKeyAKDVNSVJWMIKQD-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-pentylthiirane?
The IUPAC name of 2-methyl-2-pentylthiirane (CID 86176563) is 2-methyl-2-pentylthiirane.
What is the SMILES notation for 2-methyl-2-pentylthiirane?
The canonical SMILES for 2-methyl-2-pentylthiirane is CCCCCC1(C)CS1.
What is the InChIKey of 2-methyl-2-pentylthiirane?
The InChIKey is AKDVNSVJWMIKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S/c1-3-4-5-6-8(2)7-9-8/h3-7H2,1-2H3.
What are the key properties of 2-methyl-2-pentylthiirane?
2-methyl-2-pentylthiirane has a molecular weight of 144.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-pentylthiirane is sourced from PubChem (CID 86176563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).