2-Butyl-2-methylthiirane

C7H14S — CID 12666043

IUPAC2-butyl-2-methylthiirane
SMILESCCCCC1(CS1)C
InChIInChI=1S/C7H14S/c1-3-4-5-7(2)6-8-7/h3-6H2,1-2H3
InChIKeyGZTDWUCVKOPBAW-UHFFFAOYSA-N
MW130.25 g/mol
LogP2.70
Rot. Bonds3

About 2-Butyl-2-methylthiirane

2-Butyl-2-methylthiirane (PubChem CID 12666043) has the molecular formula C7H14S and a molecular weight of 130.25 g/mol. Its IUPAC name is 2-butyl-2-methylthiirane.

Molecular Properties

Compound Name2-Butyl-2-methylthiirane
PubChem CID12666043
Molecular FormulaC7H14S
Molecular Weight130.25 g/mol
Exact Mass130.08
IUPAC Name2-butyl-2-methylthiirane
SMILESCCCCC1(CS1)C
InChIInChI=1S/C7H14S/c1-3-4-5-7(2)6-8-7/h3-6H2,1-2H3
InChIKeyGZTDWUCVKOPBAW-UHFFFAOYSA-N
XLogP2.70
TPSA25.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity80

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Butylthiirane
CID 10931418
2-Methyl,2-ethyl-thiirane
CID 57110377
(2-Cyclopropyl)-1-propyl methyl sulfide
CID 129670942
2-Methyl-2-pentylthiirane
CID 86176563
(2S)-2-butylthiirane
CID 100985328
2-Methyl-2-[2-(2-methylthiiran-2-yl)ethyl]thiirane
CID 12226653
2,3-Di(propan-2-yl)thiirane
CID 13599351
4-(Thiiran-2-yl)pentane-2-thiol
CID 57258298
2,2-Diethylthiirane
CID 57826965
3-Ethyl-2,2-dimethylthiirane
CID 58232641
1-Methylsulfanyl-1-propylcyclopropane
CID 67831862
2-Methyl-3-propan-2-ylthiirane
CID 85618081

Frequently Asked Questions

What is the IUPAC name of 2-Butyl-2-methylthiirane?
The IUPAC name of 2-Butyl-2-methylthiirane (CID 12666043) is 2-butyl-2-methylthiirane.
What is the SMILES notation for 2-Butyl-2-methylthiirane?
The canonical SMILES for 2-Butyl-2-methylthiirane is CCCCC1(CS1)C.
What is the InChIKey of 2-Butyl-2-methylthiirane?
The InChIKey is GZTDWUCVKOPBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S/c1-3-4-5-7(2)6-8-7/h3-6H2,1-2H3.
What are the key properties of 2-Butyl-2-methylthiirane?
2-Butyl-2-methylthiirane has a molecular weight of 130.25 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Butyl-2-methylthiirane is sourced from PubChem (CID 12666043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).