(1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene

C6H9ClS — CID 139323996

IUPAC(1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene
SMILESC=C/C(Cl)=C\SCC
InChIInChI=1S/C6H9ClS/c1-3-6(7)5-8-4-2/h3,5H,1,4H2,2H3/b6-5+
InChIKeyLPPRZNCWYPKTCG-AATRIKPKSA-N
MW148.66 g/mol
LogP3.01
Rot. Bonds3

About (1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene

(1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene (PubChem CID 139323996) has the molecular formula C6H9ClS and a molecular weight of 148.66 g/mol. Its IUPAC name is (1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene
PubChem CID139323996
Molecular FormulaC6H9ClS
Molecular Weight148.66 g/mol
Exact Mass148.01
IUPAC Name(1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene
SMILESC=C/C(Cl)=C\SCC
InChIInChI=1S/C6H9ClS/c1-3-6(7)5-8-4-2/h3,5H,1,4H2,2H3/b6-5+
InChIKeyLPPRZNCWYPKTCG-AATRIKPKSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.66
LogP ≤ 53.01
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)-2-chloro-1-ethylsulfanylbuta-1,3-diene?
The IUPAC name of (1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene (CID 139323996) is (1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene.
What is the SMILES notation for (1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene?
The canonical SMILES for (1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene is C=C/C(Cl)=C\SCC.
What is the InChIKey of (1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene?
The InChIKey is LPPRZNCWYPKTCG-AATRIKPKSA-N. The full InChI is InChI=1S/C6H9ClS/c1-3-6(7)5-8-4-2/h3,5H,1,4H2,2H3/b6-5+.
What are the key properties of (1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene?
(1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene has a molecular weight of 148.66 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene is sourced from PubChem (CID 139323996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).