3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne

C10H14S — CID 18673355

IUPAC3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne
SMILESC#CC(C)CSCC(C)C#C
InChIInChI=1S/C10H14S/c1-5-9(3)7-11-8-10(4)6-2/h1-2,9-10H,7-8H2,3-4H3
InChIKeyBMXLVRVSEJNAQP-UHFFFAOYSA-N
MW166.29 g/mol
LogP2.26
Rot. Bonds4

About 3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne

3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne (PubChem CID 18673355) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne.

Molecular Properties

Compound Name3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne
PubChem CID18673355
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne
SMILESC#CC(C)CSCC(C)C#C
InChIInChI=1S/C10H14S/c1-5-9(3)7-11-8-10(4)6-2/h1-2,9-10H,7-8H2,3-4H3
InChIKeyBMXLVRVSEJNAQP-UHFFFAOYSA-N
XLogP2.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.26
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-4-(2-methylbut-3-ynylsulfanyl)but-1-yne?
The IUPAC name of 3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne (CID 18673355) is 3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne.
What is the SMILES notation for 3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne?
The canonical SMILES for 3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne is C#CC(C)CSCC(C)C#C.
What is the InChIKey of 3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne?
The InChIKey is BMXLVRVSEJNAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c1-5-9(3)7-11-8-10(4)6-2/h1-2,9-10H,7-8H2,3-4H3.
What are the key properties of 3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne?
3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne has a molecular weight of 166.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylbut-3-ynylsulfanyl)but-1-yne is sourced from PubChem (CID 18673355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).