2-methyl-2-(2-propylsulfanylethynoxy)propane

C9H16OS — CID 12714703

IUPAC2-methyl-2-(2-propylsulfanylethynoxy)propane
SMILESCCCSC#COC(C)(C)C
InChIInChI=1S/C9H16OS/c1-5-7-11-8-6-10-9(2,3)4/h5,7H2,1-4H3
InChIKeyWTYUZDCMRUITFO-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.86
Rot. Bonds2

About 2-methyl-2-(2-propylsulfanylethynoxy)propane

2-methyl-2-(2-propylsulfanylethynoxy)propane (PubChem CID 12714703) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-methyl-2-(2-propylsulfanylethynoxy)propane.

Molecular Properties

Compound Name2-methyl-2-(2-propylsulfanylethynoxy)propane
PubChem CID12714703
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-methyl-2-(2-propylsulfanylethynoxy)propane
SMILESCCCSC#COC(C)(C)C
InChIInChI=1S/C9H16OS/c1-5-7-11-8-6-10-9(2,3)4/h5,7H2,1-4H3
InChIKeyWTYUZDCMRUITFO-UHFFFAOYSA-N
XLogP2.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-propylsulfanylethynoxy)propane?
The IUPAC name of 2-methyl-2-(2-propylsulfanylethynoxy)propane (CID 12714703) is 2-methyl-2-(2-propylsulfanylethynoxy)propane.
What is the SMILES notation for 2-methyl-2-(2-propylsulfanylethynoxy)propane?
The canonical SMILES for 2-methyl-2-(2-propylsulfanylethynoxy)propane is CCCSC#COC(C)(C)C.
What is the InChIKey of 2-methyl-2-(2-propylsulfanylethynoxy)propane?
The InChIKey is WTYUZDCMRUITFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-5-7-11-8-6-10-9(2,3)4/h5,7H2,1-4H3.
What are the key properties of 2-methyl-2-(2-propylsulfanylethynoxy)propane?
2-methyl-2-(2-propylsulfanylethynoxy)propane has a molecular weight of 172.29 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-propylsulfanylethynoxy)propane is sourced from PubChem (CID 12714703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).