2-pentan-2-ylthiirane

C7H14S — CID 123614028

IUPAC2-pentan-2-ylthiirane
SMILESCCCC(C)C1CS1
InChIInChI=1S/C7H14S/c1-3-4-6(2)7-5-8-7/h6-7H,3-5H2,1-2H3
InChIKeyNCHFINQGIJINQA-UHFFFAOYSA-N
MW130.26 g/mol
LogP2.54
Rot. Bonds3

About 2-pentan-2-ylthiirane

2-pentan-2-ylthiirane (PubChem CID 123614028) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is 2-pentan-2-ylthiirane.

Molecular Properties

Compound Name2-pentan-2-ylthiirane
PubChem CID123614028
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name2-pentan-2-ylthiirane
SMILESCCCC(C)C1CS1
InChIInChI=1S/C7H14S/c1-3-4-6(2)7-5-8-7/h6-7H,3-5H2,1-2H3
InChIKeyNCHFINQGIJINQA-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.54
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

2-pentan-2-yl-3,6-dihydro-2H-1,4-thiazine
CID 123581155
1,2-di(pentan-2-yl)cyclopropane
CID 123763474
(2R)-2-[(2S)-pentan-2-yl]-1,3-thiazinane
CID 92644098
1,2-dimethyl-4-pentan-2-ylcyclopentane
CID 123931283
4-methyl-2-pentan-2-yl-1,3-thiazinane
CID 66233327
3-pentan-2-ylcyclobutan-1-amine
CID 130531889
butane;pentan-2-ylcyclohexane
CID 143682251
1,2-dimethyl-3-pentan-2-ylcyclobutane
CID 123945019
ethane;pentan-2-ylcyclohexane
CID 143225886
methyl(pentan-2-yl)phosphanide
CID 90807706
2-pentan-2-ylspiro[2.2]pentane
CID 91467438
cis-(1R,2S)-2-[(2S)-pentan-2-yl]cyclopropane-1-carbaldehyde
CID 125425466

Frequently Asked Questions

What is the IUPAC name of 2-pentan-2-ylthiirane?
The IUPAC name of 2-pentan-2-ylthiirane (CID 123614028) is 2-pentan-2-ylthiirane.
What is the SMILES notation for 2-pentan-2-ylthiirane?
The canonical SMILES for 2-pentan-2-ylthiirane is CCCC(C)C1CS1.
What is the InChIKey of 2-pentan-2-ylthiirane?
The InChIKey is NCHFINQGIJINQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S/c1-3-4-6(2)7-5-8-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-pentan-2-ylthiirane?
2-pentan-2-ylthiirane has a molecular weight of 130.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-2-ylthiirane is sourced from PubChem (CID 123614028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).