3-chloro-4-methylsulfonylbut-1-ene

C5H9ClO2S — CID 134928134

IUPAC3-chloro-4-methylsulfonylbut-1-ene
SMILESC=CC(Cl)CS(C)(=O)=O
InChIInChI=1S/C5H9ClO2S/c1-3-5(6)4-9(2,7)8/h3,5H,1,4H2,2H3
InChIKeyZMFUZKKKIQWOIX-UHFFFAOYSA-N
MW168.64 g/mol
LogP0.82
Rot. Bonds3

About 3-chloro-4-methylsulfonylbut-1-ene

3-chloro-4-methylsulfonylbut-1-ene (PubChem CID 134928134) has the molecular formula C5H9ClO2S and a molecular weight of 168.64 g/mol. Its IUPAC name is 3-chloro-4-methylsulfonylbut-1-ene.

Molecular Properties

Compound Name3-chloro-4-methylsulfonylbut-1-ene
PubChem CID134928134
Molecular FormulaC5H9ClO2S
Molecular Weight168.64 g/mol
Exact Mass168.00
IUPAC Name3-chloro-4-methylsulfonylbut-1-ene
SMILESC=CC(Cl)CS(C)(=O)=O
InChIInChI=1S/C5H9ClO2S/c1-3-5(6)4-9(2,7)8/h3,5H,1,4H2,2H3
InChIKeyZMFUZKKKIQWOIX-UHFFFAOYSA-N
XLogP0.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.64
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-chloronon-1-ene
CID 3021823
[(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid
CID 86751718
CID 157288290
CID 157288290
3-methyl-1-methylsulfonylbut-3-en-2-ol
CID 115817465
N-(1-methylsulfonylpropan-2-yl)hydroxylamine
CID 82686077
azane;2-methyl-1-methylsulfonylpropane;hydrochloride
CID 87536413
N-ethyl-1-methylsulfonylhex-5-en-2-amine
CID 115631216
(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
CID 146585677
1,4-bis(methylsulfonyl)-2,3-dinitrosobutane
CID 117060563
dichloro(2-chlorobut-3-enyl)silane
CID 173121310
1-amino-2-methylsulfonylethanol
CID 151548996
2-but-3-en-2-ylsulfonylbutane
CID 12672765

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methylsulfonylbut-1-ene?
The IUPAC name of 3-chloro-4-methylsulfonylbut-1-ene (CID 134928134) is 3-chloro-4-methylsulfonylbut-1-ene.
What is the SMILES notation for 3-chloro-4-methylsulfonylbut-1-ene?
The canonical SMILES for 3-chloro-4-methylsulfonylbut-1-ene is C=CC(Cl)CS(C)(=O)=O.
What is the InChIKey of 3-chloro-4-methylsulfonylbut-1-ene?
The InChIKey is ZMFUZKKKIQWOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2S/c1-3-5(6)4-9(2,7)8/h3,5H,1,4H2,2H3.
What are the key properties of 3-chloro-4-methylsulfonylbut-1-ene?
3-chloro-4-methylsulfonylbut-1-ene has a molecular weight of 168.64 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylsulfonylbut-1-ene is sourced from PubChem (CID 134928134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).