3-methylsulfanylprop-1-yne

C4H6S — CID 525424

IUPAC3-methylsulfanylprop-1-yne
SMILESC#CCSC
InChIInChI=1S/C4H6S/c1-3-4-5-2/h1H,4H2,2H3
InChIKeyYTXIGMLQHXRSEC-UHFFFAOYSA-N
MW86.16 g/mol
LogP0.98
Rot. Bonds1

About 3-methylsulfanylprop-1-yne

3-methylsulfanylprop-1-yne (PubChem CID 525424) has the molecular formula C4H6S and a molecular weight of 86.16 g/mol. Its IUPAC name is 3-methylsulfanylprop-1-yne.

Molecular Properties

Compound Name3-methylsulfanylprop-1-yne
PubChem CID525424
Molecular FormulaC4H6S
Molecular Weight86.16 g/mol
Exact Mass86.02
IUPAC Name3-methylsulfanylprop-1-yne
SMILESC#CCSC
InChIInChI=1S/C4H6S/c1-3-4-5-2/h1H,4H2,2H3
InChIKeyYTXIGMLQHXRSEC-UHFFFAOYSA-N
XLogP0.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.16
LogP ≤ 50.98
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-methylsulfanylprop-1-yne?
The IUPAC name of 3-methylsulfanylprop-1-yne (CID 525424) is 3-methylsulfanylprop-1-yne.
What is the SMILES notation for 3-methylsulfanylprop-1-yne?
The canonical SMILES for 3-methylsulfanylprop-1-yne is C#CCSC.
What is the InChIKey of 3-methylsulfanylprop-1-yne?
The InChIKey is YTXIGMLQHXRSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6S/c1-3-4-5-2/h1H,4H2,2H3.
What are the key properties of 3-methylsulfanylprop-1-yne?
3-methylsulfanylprop-1-yne has a molecular weight of 86.16 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylprop-1-yne is sourced from PubChem (CID 525424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).