1-(2-methylsulfonylethylsulfanyl)but-2-yne

C7H12O2S2 — CID 131216245

IUPAC1-(2-methylsulfonylethylsulfanyl)but-2-yne
SMILESCC#CCSCCS(C)(=O)=O
InChIInChI=1S/C7H12O2S2/c1-3-4-5-10-6-7-11(2,8)9/h5-7H2,1-2H3
InChIKeyXXTFLXZYMWOJLV-UHFFFAOYSA-N
MW192.30 g/mol
LogP0.79
Rot. Bonds4

About 1-(2-methylsulfonylethylsulfanyl)but-2-yne

1-(2-methylsulfonylethylsulfanyl)but-2-yne (PubChem CID 131216245) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfanyl)but-2-yne.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfanyl)but-2-yne
PubChem CID131216245
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name1-(2-methylsulfonylethylsulfanyl)but-2-yne
SMILESCC#CCSCCS(C)(=O)=O
InChIInChI=1S/C7H12O2S2/c1-3-4-5-10-6-7-11(2,8)9/h5-7H2,1-2H3
InChIKeyXXTFLXZYMWOJLV-UHFFFAOYSA-N
XLogP0.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 50.79
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 1-(2-methylsulfonylethylsulfanyl)but-2-yne?
The IUPAC name of 1-(2-methylsulfonylethylsulfanyl)but-2-yne (CID 131216245) is 1-(2-methylsulfonylethylsulfanyl)but-2-yne.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfanyl)but-2-yne?
The canonical SMILES for 1-(2-methylsulfonylethylsulfanyl)but-2-yne is CC#CCSCCS(C)(=O)=O.
What is the InChIKey of 1-(2-methylsulfonylethylsulfanyl)but-2-yne?
The InChIKey is XXTFLXZYMWOJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-3-4-5-10-6-7-11(2,8)9/h5-7H2,1-2H3.
What are the key properties of 1-(2-methylsulfonylethylsulfanyl)but-2-yne?
1-(2-methylsulfonylethylsulfanyl)but-2-yne has a molecular weight of 192.30 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfanyl)but-2-yne is sourced from PubChem (CID 131216245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).