4-methylsulfanylhex-1-yne

C7H12S — CID 91601783

IUPAC4-methylsulfanylhex-1-yne
SMILESC#CCC(CC)SC
InChIInChI=1S/C7H12S/c1-4-6-7(5-2)8-3/h1,7H,5-6H2,2-3H3
InChIKeyCBMPOHVGGPHVPR-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.15
Rot. Bonds3

About 4-methylsulfanylhex-1-yne

4-methylsulfanylhex-1-yne (PubChem CID 91601783) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 4-methylsulfanylhex-1-yne.

Molecular Properties

Compound Name4-methylsulfanylhex-1-yne
PubChem CID91601783
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name4-methylsulfanylhex-1-yne
SMILESC#CCC(CC)SC
InChIInChI=1S/C7H12S/c1-4-6-7(5-2)8-3/h1,7H,5-6H2,2-3H3
InChIKeyCBMPOHVGGPHVPR-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.15
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 4-methylsulfanylhex-1-yne?
The IUPAC name of 4-methylsulfanylhex-1-yne (CID 91601783) is 4-methylsulfanylhex-1-yne.
What is the SMILES notation for 4-methylsulfanylhex-1-yne?
The canonical SMILES for 4-methylsulfanylhex-1-yne is C#CCC(CC)SC.
What is the InChIKey of 4-methylsulfanylhex-1-yne?
The InChIKey is CBMPOHVGGPHVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-4-6-7(5-2)8-3/h1,7H,5-6H2,2-3H3.
What are the key properties of 4-methylsulfanylhex-1-yne?
4-methylsulfanylhex-1-yne has a molecular weight of 128.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylhex-1-yne is sourced from PubChem (CID 91601783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).