2-ethoxy-3-methylsulfonylbut-1-ene

C7H14O3S — CID 123567053

IUPAC2-ethoxy-3-methylsulfonylbut-1-ene
SMILESC=C(OCC)C(C)S(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-5-10-6(2)7(3)11(4,8)9/h7H,2,5H2,1,3-4H3
InChIKeyCLWMOPTUYQSKJO-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.97
Rot. Bonds4

About 2-ethoxy-3-methylsulfonylbut-1-ene

2-ethoxy-3-methylsulfonylbut-1-ene (PubChem CID 123567053) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-ethoxy-3-methylsulfonylbut-1-ene.

Molecular Properties

Compound Name2-ethoxy-3-methylsulfonylbut-1-ene
PubChem CID123567053
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-ethoxy-3-methylsulfonylbut-1-ene
SMILESC=C(OCC)C(C)S(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-5-10-6(2)7(3)11(4,8)9/h7H,2,5H2,1,3-4H3
InChIKeyCLWMOPTUYQSKJO-UHFFFAOYSA-N
XLogP0.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Thiophene, 2,3-dihydro-4-methoxy-, 1,1-dioxide
CID 15207735
2-Pent-1-en-2-yloxyethanesulfonyl fluoride
CID 173832796
InChI=1/C5H8O2S/c1-5-4-8(6)3-2-7-5/h4H,2-3H2,1H
CID 15073789
InChI=1/C5H8O3S/c1-5-4-9(6,7)3-2-8-5/h4H,2-3H2,1H
CID 15939947
3-Methoxy-4-methyl-2-sulfolene
CID 12306235
3-Butoxy-2-sulfolene
CID 129790088
2-(Ethylsulfonylmethylidene)oxirane
CID 57016156
2-Ethenylsulfonyl-4-methoxybut-1-ene
CID 57071610
3-But-1-en-2-yloxypropane-1-sulfonic acid
CID 90243777
2-Ethyl-1,4-oxathiine 4,4-dioxide
CID 151004191
2-Ethoxy-3-propan-2-ylsulfonylprop-1-ene
CID 158746630
2-ethylsulfonyl-4H-pyran
CID 174480398

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-methylsulfonylbut-1-ene?
The IUPAC name of 2-ethoxy-3-methylsulfonylbut-1-ene (CID 123567053) is 2-ethoxy-3-methylsulfonylbut-1-ene.
What is the SMILES notation for 2-ethoxy-3-methylsulfonylbut-1-ene?
The canonical SMILES for 2-ethoxy-3-methylsulfonylbut-1-ene is C=C(OCC)C(C)S(C)(=O)=O.
What is the InChIKey of 2-ethoxy-3-methylsulfonylbut-1-ene?
The InChIKey is CLWMOPTUYQSKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-5-10-6(2)7(3)11(4,8)9/h7H,2,5H2,1,3-4H3.
What are the key properties of 2-ethoxy-3-methylsulfonylbut-1-ene?
2-ethoxy-3-methylsulfonylbut-1-ene has a molecular weight of 178.25 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-methylsulfonylbut-1-ene is sourced from PubChem (CID 123567053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).