1-chloro-3-methylsulfanylpropa-1,2-diene

C4H5ClS — CID 135082784

IUPAC1-chloro-3-methylsulfanylpropa-1,2-diene
SMILESCSC=C=CCl
InChIInChI=1S/C4H5ClS/c1-6-4-2-3-5/h3-4H,1H3
InChIKeyNZAKEOKGASGORI-UHFFFAOYSA-N
MW120.60 g/mol
LogP2.21
Rot. Bonds1

About 1-chloro-3-methylsulfanylpropa-1,2-diene

1-chloro-3-methylsulfanylpropa-1,2-diene (PubChem CID 135082784) has the molecular formula C4H5ClS and a molecular weight of 120.60 g/mol. Its IUPAC name is 1-chloro-3-methylsulfanylpropa-1,2-diene.

Molecular Properties

Compound Name1-chloro-3-methylsulfanylpropa-1,2-diene
PubChem CID135082784
Molecular FormulaC4H5ClS
Molecular Weight120.60 g/mol
Exact Mass119.98
IUPAC Name1-chloro-3-methylsulfanylpropa-1,2-diene
SMILESCSC=C=CCl
InChIInChI=1S/C4H5ClS/c1-6-4-2-3-5/h3-4H,1H3
InChIKeyNZAKEOKGASGORI-UHFFFAOYSA-N
XLogP2.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.60
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylsulfanylpropa-1,2-diene?
The IUPAC name of 1-chloro-3-methylsulfanylpropa-1,2-diene (CID 135082784) is 1-chloro-3-methylsulfanylpropa-1,2-diene.
What is the SMILES notation for 1-chloro-3-methylsulfanylpropa-1,2-diene?
The canonical SMILES for 1-chloro-3-methylsulfanylpropa-1,2-diene is CSC=C=CCl.
What is the InChIKey of 1-chloro-3-methylsulfanylpropa-1,2-diene?
The InChIKey is NZAKEOKGASGORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClS/c1-6-4-2-3-5/h3-4H,1H3.
What are the key properties of 1-chloro-3-methylsulfanylpropa-1,2-diene?
1-chloro-3-methylsulfanylpropa-1,2-diene has a molecular weight of 120.60 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylsulfanylpropa-1,2-diene is sourced from PubChem (CID 135082784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).