3-methyl-1-propan-2-ylsulfinylbut-1-yne

C8H14OS — CID 170937687

IUPAC3-methyl-1-propan-2-ylsulfinylbut-1-yne
SMILESCC(C)C#CS(=O)C(C)C
InChIInChI=1S/C8H14OS/c1-7(2)5-6-10(9)8(3)4/h7-8H,1-4H3
InChIKeyMMEYFEAHMQPESF-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.76
Rot. Bonds1

About 3-methyl-1-propan-2-ylsulfinylbut-1-yne

3-methyl-1-propan-2-ylsulfinylbut-1-yne (PubChem CID 170937687) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 3-methyl-1-propan-2-ylsulfinylbut-1-yne.

Molecular Properties

Compound Name3-methyl-1-propan-2-ylsulfinylbut-1-yne
PubChem CID170937687
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name3-methyl-1-propan-2-ylsulfinylbut-1-yne
SMILESCC(C)C#CS(=O)C(C)C
InChIInChI=1S/C8H14OS/c1-7(2)5-6-10(9)8(3)4/h7-8H,1-4H3
InChIKeyMMEYFEAHMQPESF-UHFFFAOYSA-N
XLogP1.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-ylsulfinylbut-1-yne?
The IUPAC name of 3-methyl-1-propan-2-ylsulfinylbut-1-yne (CID 170937687) is 3-methyl-1-propan-2-ylsulfinylbut-1-yne.
What is the SMILES notation for 3-methyl-1-propan-2-ylsulfinylbut-1-yne?
The canonical SMILES for 3-methyl-1-propan-2-ylsulfinylbut-1-yne is CC(C)C#CS(=O)C(C)C.
What is the InChIKey of 3-methyl-1-propan-2-ylsulfinylbut-1-yne?
The InChIKey is MMEYFEAHMQPESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-7(2)5-6-10(9)8(3)4/h7-8H,1-4H3.
What are the key properties of 3-methyl-1-propan-2-ylsulfinylbut-1-yne?
3-methyl-1-propan-2-ylsulfinylbut-1-yne has a molecular weight of 158.27 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-ylsulfinylbut-1-yne is sourced from PubChem (CID 170937687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).