3-chloro-1-methylsulfonylbut-2-ene

C5H9ClO2S — CID 173419367

IUPAC3-chloro-1-methylsulfonylbut-2-ene
SMILESCC(Cl)=CCS(C)(=O)=O
InChIInChI=1S/C5H9ClO2S/c1-5(6)3-4-9(2,7)8/h3H,4H2,1-2H3
InChIKeyHMIAKENMBGWVLW-UHFFFAOYSA-N
MW168.64 g/mol
LogP1.17
Rot. Bonds2

About 3-chloro-1-methylsulfonylbut-2-ene

3-chloro-1-methylsulfonylbut-2-ene (PubChem CID 173419367) has the molecular formula C5H9ClO2S and a molecular weight of 168.64 g/mol. Its IUPAC name is 3-chloro-1-methylsulfonylbut-2-ene.

Molecular Properties

Compound Name3-chloro-1-methylsulfonylbut-2-ene
PubChem CID173419367
Molecular FormulaC5H9ClO2S
Molecular Weight168.64 g/mol
Exact Mass168.00
IUPAC Name3-chloro-1-methylsulfonylbut-2-ene
SMILESCC(Cl)=CCS(C)(=O)=O
InChIInChI=1S/C5H9ClO2S/c1-5(6)3-4-9(2,7)8/h3H,4H2,1-2H3
InChIKeyHMIAKENMBGWVLW-UHFFFAOYSA-N
XLogP1.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.64
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methylsulfonylbut-2-ene?
The IUPAC name of 3-chloro-1-methylsulfonylbut-2-ene (CID 173419367) is 3-chloro-1-methylsulfonylbut-2-ene.
What is the SMILES notation for 3-chloro-1-methylsulfonylbut-2-ene?
The canonical SMILES for 3-chloro-1-methylsulfonylbut-2-ene is CC(Cl)=CCS(C)(=O)=O.
What is the InChIKey of 3-chloro-1-methylsulfonylbut-2-ene?
The InChIKey is HMIAKENMBGWVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2S/c1-5(6)3-4-9(2,7)8/h3H,4H2,1-2H3.
What are the key properties of 3-chloro-1-methylsulfonylbut-2-ene?
3-chloro-1-methylsulfonylbut-2-ene has a molecular weight of 168.64 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methylsulfonylbut-2-ene is sourced from PubChem (CID 173419367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).