1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene

C12H15ClS — CID 145480521

IUPAC1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene
SMILESCCc1ccc(/C(SC)=C(/C)Cl)cc1
InChIInChI=1S/C12H15ClS/c1-4-10-5-7-11(8-6-10)12(14-3)9(2)13/h5-8H,4H2,1-3H3/b12-9+
InChIKeyVNUOEDLONQSTEB-FMIVXFBMSA-N
MW226.77 g/mol
LogP4.54
Rot. Bonds3

About 1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene

1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene (PubChem CID 145480521) has the molecular formula C12H15ClS and a molecular weight of 226.77 g/mol. Its IUPAC name is 1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene
PubChem CID145480521
Molecular FormulaC12H15ClS
Molecular Weight226.77 g/mol
Exact Mass226.06
IUPAC Name1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene
SMILESCCc1ccc(/C(SC)=C(/C)Cl)cc1
InChIInChI=1S/C12H15ClS/c1-4-10-5-7-11(8-6-10)12(14-3)9(2)13/h5-8H,4H2,1-3H3/b12-9+
InChIKeyVNUOEDLONQSTEB-FMIVXFBMSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(E)-but-2-en-2-yl]-4-ethylbenzene
CID 19784779
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
1,4-diethylbenzene;ethane
CID 91207141
alumane;1,4-diethylbenzene
CID 174296012
4-ethylbenzoyl iodide
CID 89147367
1-ethyl-4-pent-2-en-2-ylbenzene
CID 123446481
1-[4-[4-(4-ethylphenyl)phenyl]phenyl]ethanone
CID 24807530
1-ethyl-4-methylsulfanylbenzene
CID 142218139
S-fluoro 4-ethylbenzenecarbothioate
CID 143241500
2,2,2-trichloro-1-(4-ethylphenyl)ethanone
CID 11054111
N-[[4-(2-methyl-1-methylsulfanylprop-1-enyl)phenyl]methyl]formamide
CID 156886658
1,4-diethylbenzene;ethane;methane
CID 166131756

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene?
The IUPAC name of 1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene (CID 145480521) is 1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene.
What is the SMILES notation for 1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene?
The canonical SMILES for 1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene is CCc1ccc(/C(SC)=C(/C)Cl)cc1.
What is the InChIKey of 1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene?
The InChIKey is VNUOEDLONQSTEB-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H15ClS/c1-4-10-5-7-11(8-6-10)12(14-3)9(2)13/h5-8H,4H2,1-3H3/b12-9+.
What are the key properties of 1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene?
1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene has a molecular weight of 226.77 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-chloro-1-methylsulfanylprop-1-enyl]-4-ethylbenzene is sourced from PubChem (CID 145480521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).