3-(2-methylsulfonylethylsulfanyl)prop-1-yne

C6H10O2S2 — CID 63658323

IUPAC3-(2-methylsulfonylethylsulfanyl)prop-1-yne
SMILESC#CCSCCS(C)(=O)=O
InChIInChI=1S/C6H10O2S2/c1-3-4-9-5-6-10(2,7)8/h1H,4-6H2,2H3
InChIKeyFVZAYCMZMOQVLG-UHFFFAOYSA-N
MW178.28 g/mol
LogP0.40
Rot. Bonds4

About 3-(2-methylsulfonylethylsulfanyl)prop-1-yne

3-(2-methylsulfonylethylsulfanyl)prop-1-yne (PubChem CID 63658323) has the molecular formula C6H10O2S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylsulfanyl)prop-1-yne.

Molecular Properties

Compound Name3-(2-methylsulfonylethylsulfanyl)prop-1-yne
PubChem CID63658323
Molecular FormulaC6H10O2S2
Molecular Weight178.28 g/mol
Exact Mass178.01
IUPAC Name3-(2-methylsulfonylethylsulfanyl)prop-1-yne
SMILESC#CCSCCS(C)(=O)=O
InChIInChI=1S/C6H10O2S2/c1-3-4-9-5-6-10(2,7)8/h1H,4-6H2,2H3
InChIKeyFVZAYCMZMOQVLG-UHFFFAOYSA-N
XLogP0.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(2-methylsulfonylethylsulfanyl)prop-1-yne?
The IUPAC name of 3-(2-methylsulfonylethylsulfanyl)prop-1-yne (CID 63658323) is 3-(2-methylsulfonylethylsulfanyl)prop-1-yne.
What is the SMILES notation for 3-(2-methylsulfonylethylsulfanyl)prop-1-yne?
The canonical SMILES for 3-(2-methylsulfonylethylsulfanyl)prop-1-yne is C#CCSCCS(C)(=O)=O.
What is the InChIKey of 3-(2-methylsulfonylethylsulfanyl)prop-1-yne?
The InChIKey is FVZAYCMZMOQVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S2/c1-3-4-9-5-6-10(2,7)8/h1H,4-6H2,2H3.
What are the key properties of 3-(2-methylsulfonylethylsulfanyl)prop-1-yne?
3-(2-methylsulfonylethylsulfanyl)prop-1-yne has a molecular weight of 178.28 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylsulfanyl)prop-1-yne is sourced from PubChem (CID 63658323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).