(1E)-1-chloro-3-methylsulfanylbuta-1,3-diene

C5H7ClS — CID 13497797

IUPAC(1E)-1-chloro-3-methylsulfanylbuta-1,3-diene
SMILESC=C(/C=C/Cl)SC
InChIInChI=1S/C5H7ClS/c1-5(7-2)3-4-6/h3-4H,1H2,2H3/b4-3+
InChIKeyCLHDVCNVDOFWOU-ONEGZZNKSA-N
MW134.63 g/mol
LogP2.62
Rot. Bonds2

About (1E)-1-chloro-3-methylsulfanylbuta-1,3-diene

(1E)-1-chloro-3-methylsulfanylbuta-1,3-diene (PubChem CID 13497797) has the molecular formula C5H7ClS and a molecular weight of 134.63 g/mol. Its IUPAC name is (1E)-1-chloro-3-methylsulfanylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-chloro-3-methylsulfanylbuta-1,3-diene
PubChem CID13497797
Molecular FormulaC5H7ClS
Molecular Weight134.63 g/mol
Exact Mass134.00
IUPAC Name(1E)-1-chloro-3-methylsulfanylbuta-1,3-diene
SMILESC=C(/C=C/Cl)SC
InChIInChI=1S/C5H7ClS/c1-5(7-2)3-4-6/h3-4H,1H2,2H3/b4-3+
InChIKeyCLHDVCNVDOFWOU-ONEGZZNKSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.63
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-chloro-3-methylsulfanylbuta-1,3-diene?
The IUPAC name of (1E)-1-chloro-3-methylsulfanylbuta-1,3-diene (CID 13497797) is (1E)-1-chloro-3-methylsulfanylbuta-1,3-diene.
What is the SMILES notation for (1E)-1-chloro-3-methylsulfanylbuta-1,3-diene?
The canonical SMILES for (1E)-1-chloro-3-methylsulfanylbuta-1,3-diene is C=C(/C=C/Cl)SC.
What is the InChIKey of (1E)-1-chloro-3-methylsulfanylbuta-1,3-diene?
The InChIKey is CLHDVCNVDOFWOU-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H7ClS/c1-5(7-2)3-4-6/h3-4H,1H2,2H3/b4-3+.
What are the key properties of (1E)-1-chloro-3-methylsulfanylbuta-1,3-diene?
(1E)-1-chloro-3-methylsulfanylbuta-1,3-diene has a molecular weight of 134.63 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-chloro-3-methylsulfanylbuta-1,3-diene is sourced from PubChem (CID 13497797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).