2-(but-2-ynoxymethyl)thiirane

C7H10OS — CID 10103276

IUPAC2-(but-2-ynoxymethyl)thiirane
SMILESCC#CCOCC1CS1
InChIInChI=1S/C7H10OS/c1-2-3-4-8-5-7-6-9-7/h7H,4-6H2,1H3
InChIKeyHFTJZCLLLQEOHV-UHFFFAOYSA-N
MW142.22 g/mol
LogP1.14
Rot. Bonds3

About 2-(but-2-ynoxymethyl)thiirane

2-(but-2-ynoxymethyl)thiirane (PubChem CID 10103276) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is 2-(but-2-ynoxymethyl)thiirane.

Molecular Properties

Compound Name2-(but-2-ynoxymethyl)thiirane
PubChem CID10103276
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name2-(but-2-ynoxymethyl)thiirane
SMILESCC#CCOCC1CS1
InChIInChI=1S/C7H10OS/c1-2-3-4-8-5-7-6-9-7/h7H,4-6H2,1H3
InChIKeyHFTJZCLLLQEOHV-UHFFFAOYSA-N
XLogP1.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Methoxymethyl)thiirane
CID 29837
2-(Ethoxymethyl)thiirane
CID 474248
Thiirane, (butoxymethyl)-
CID 141699
2-(Prop-2-ynoxymethyl)thiirane
CID 10464365
Thiirane, [(1-methylethoxy)methyl]-
CID 11007949
2-(2-Methylpropoxymethyl)thiirane
CID 12743358
Butoxy propylene sulfide
CID 100969507
(2,3-Epithiopropyl)thioethanoate
CID 129721817
(2R)-2-(propan-2-yloxymethyl)thiirane
CID 134880781
(2R)-2-(butoxymethyl)thiirane
CID 134880973
2-Prop-2-ynoxythiirane
CID 134928315
1-Methoxy-4-methylsulfanylbut-2-yne
CID 12677611

Frequently Asked Questions

What is the IUPAC name of 2-(but-2-ynoxymethyl)thiirane?
The IUPAC name of 2-(but-2-ynoxymethyl)thiirane (CID 10103276) is 2-(but-2-ynoxymethyl)thiirane.
What is the SMILES notation for 2-(but-2-ynoxymethyl)thiirane?
The canonical SMILES for 2-(but-2-ynoxymethyl)thiirane is CC#CCOCC1CS1.
What is the InChIKey of 2-(but-2-ynoxymethyl)thiirane?
The InChIKey is HFTJZCLLLQEOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS/c1-2-3-4-8-5-7-6-9-7/h7H,4-6H2,1H3.
What are the key properties of 2-(but-2-ynoxymethyl)thiirane?
2-(but-2-ynoxymethyl)thiirane has a molecular weight of 142.22 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-ynoxymethyl)thiirane is sourced from PubChem (CID 10103276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).