(3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene

C7H11ClS — CID 142053852

IUPAC(3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene
SMILESC=C(/C=C(\C)Cl)SCC
InChIInChI=1S/C7H11ClS/c1-4-9-7(3)5-6(2)8/h5H,3-4H2,1-2H3/b6-5+
InChIKeyABWULUSIVIHLRD-AATRIKPKSA-N
MW162.68 g/mol
LogP3.40
Rot. Bonds3

About (3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene

(3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene (PubChem CID 142053852) has the molecular formula C7H11ClS and a molecular weight of 162.68 g/mol. Its IUPAC name is (3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene.

Molecular Properties

Compound Name(3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene
PubChem CID142053852
Molecular FormulaC7H11ClS
Molecular Weight162.68 g/mol
Exact Mass162.03
IUPAC Name(3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene
SMILESC=C(/C=C(\C)Cl)SCC
InChIInChI=1S/C7H11ClS/c1-4-9-7(3)5-6(2)8/h5H,3-4H2,1-2H3/b6-5+
InChIKeyABWULUSIVIHLRD-AATRIKPKSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.68
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-4-ethylsulfanylpenta-1,3-diene
CID 143409580
1-ethylsulfanylethenolate
CID 101161982
CID 12591357
CID 12591357
(E)-4-chloro-1,1,1-trifluoro-N-prop-1-en-2-ylpent-3-en-2-imine;propane
CID 170732020
1-chloro-1,2-bis(ethylsulfanyl)ethene
CID 86104745
[(Z)-3-chlorobut-2-enyl]-triethylazanium
CID 6034515
(Z)-3-ethylsulfanylbut-2-en-2-amine
CID 137400576
(3Z)-penta-1,3-diene-2,4-diamine;propane
CID 144731148
(Z)-3-chloro-N-ethylbut-2-enamide
CID 55286817
(E)-3-ethylsulfanylhex-3-ene-2,5-dione
CID 88848956
ethane;ethyl N-ethenylethanimidothioate
CID 143602053
(2E)-N-ethyl-4-methylsulfanyl-N-prop-1-en-2-ylpenta-2,4-dien-2-amine
CID 139523138

Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene?
The IUPAC name of (3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene (CID 142053852) is (3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene.
What is the SMILES notation for (3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene?
The canonical SMILES for (3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene is C=C(/C=C(\C)Cl)SCC.
What is the InChIKey of (3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene?
The InChIKey is ABWULUSIVIHLRD-AATRIKPKSA-N. The full InChI is InChI=1S/C7H11ClS/c1-4-9-7(3)5-6(2)8/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of (3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene?
(3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene has a molecular weight of 162.68 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene is sourced from PubChem (CID 142053852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).