1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene

C12H15ClS — CID 166448538

IUPAC1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene
SMILESCCSC(C)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C12H15ClS/c1-3-14-10(2)7-8-11-5-4-6-12(13)9-11/h4-10H,3H2,1-2H3/b8-7+
InChIKeyYOIRDAURLVIEFO-BQYQJAHWSA-N
MW226.77 g/mol
LogP4.49
Rot. Bonds4

About 1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene

1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene (PubChem CID 166448538) has the molecular formula C12H15ClS and a molecular weight of 226.77 g/mol. Its IUPAC name is 1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene
PubChem CID166448538
Molecular FormulaC12H15ClS
Molecular Weight226.77 g/mol
Exact Mass226.06
IUPAC Name1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene
SMILESCCSC(C)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C12H15ClS/c1-3-14-10(2)7-8-11-5-4-6-12(13)9-11/h4-10H,3H2,1-2H3/b8-7+
InChIKeyYOIRDAURLVIEFO-BQYQJAHWSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene?
The IUPAC name of 1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene (CID 166448538) is 1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene.
What is the SMILES notation for 1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene?
The canonical SMILES for 1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene is CCSC(C)/C=C/c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene?
The InChIKey is YOIRDAURLVIEFO-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15ClS/c1-3-14-10(2)7-8-11-5-4-6-12(13)9-11/h4-10H,3H2,1-2H3/b8-7+.
What are the key properties of 1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene?
1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene has a molecular weight of 226.77 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(E)-3-ethylsulfanylbut-1-enyl]benzene is sourced from PubChem (CID 166448538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).