2-chloro-1-methylsulfanylbut-2-ene

C5H9ClS — CID 54391100

IUPAC2-chloro-1-methylsulfanylbut-2-ene
SMILESCC=C(Cl)CSC
InChIInChI=1S/C5H9ClS/c1-3-5(6)4-7-2/h3H,4H2,1-2H3
InChIKeyYJNXMVGLBWHKSO-UHFFFAOYSA-N
MW136.65 g/mol
LogP2.49
Rot. Bonds2

About 2-chloro-1-methylsulfanylbut-2-ene

2-chloro-1-methylsulfanylbut-2-ene (PubChem CID 54391100) has the molecular formula C5H9ClS and a molecular weight of 136.65 g/mol. Its IUPAC name is 2-chloro-1-methylsulfanylbut-2-ene.

Molecular Properties

Compound Name2-chloro-1-methylsulfanylbut-2-ene
PubChem CID54391100
Molecular FormulaC5H9ClS
Molecular Weight136.65 g/mol
Exact Mass136.01
IUPAC Name2-chloro-1-methylsulfanylbut-2-ene
SMILESCC=C(Cl)CSC
InChIInChI=1S/C5H9ClS/c1-3-5(6)4-7-2/h3H,4H2,1-2H3
InChIKeyYJNXMVGLBWHKSO-UHFFFAOYSA-N
XLogP2.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.65
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methylsulfanylbut-2-ene?
The IUPAC name of 2-chloro-1-methylsulfanylbut-2-ene (CID 54391100) is 2-chloro-1-methylsulfanylbut-2-ene.
What is the SMILES notation for 2-chloro-1-methylsulfanylbut-2-ene?
The canonical SMILES for 2-chloro-1-methylsulfanylbut-2-ene is CC=C(Cl)CSC.
What is the InChIKey of 2-chloro-1-methylsulfanylbut-2-ene?
The InChIKey is YJNXMVGLBWHKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClS/c1-3-5(6)4-7-2/h3H,4H2,1-2H3.
What are the key properties of 2-chloro-1-methylsulfanylbut-2-ene?
2-chloro-1-methylsulfanylbut-2-ene has a molecular weight of 136.65 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methylsulfanylbut-2-ene is sourced from PubChem (CID 54391100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).