1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene

C17H24ClFS — CID 166670961

IUPAC1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene
SMILESC=C(C)CC(C)C(SC)c1cc(Cl)c(CC)c(C)c1F
InChIInChI=1S/C17H24ClFS/c1-7-13-12(5)16(19)14(9-15(13)18)17(20-6)11(4)8-10(2)3/h9,11,17H,2,7-8H2,1,3-6H3
InChIKeyMLNXYMVQLYVJSM-UHFFFAOYSA-N
MW314.90 g/mol
LogP6.36
Rot. Bonds6

About 1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene

1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene (PubChem CID 166670961) has the molecular formula C17H24ClFS and a molecular weight of 314.90 g/mol. Its IUPAC name is 1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene
PubChem CID166670961
Molecular FormulaC17H24ClFS
Molecular Weight314.90 g/mol
Exact Mass314.13
IUPAC Name1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene
SMILESC=C(C)CC(C)C(SC)c1cc(Cl)c(CC)c(C)c1F
InChIInChI=1S/C17H24ClFS/c1-7-13-12(5)16(19)14(9-15(13)18)17(20-6)11(4)8-10(2)3/h9,11,17H,2,7-8H2,1,3-6H3
InChIKeyMLNXYMVQLYVJSM-UHFFFAOYSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.90
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene?
The IUPAC name of 1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene (CID 166670961) is 1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene.
What is the SMILES notation for 1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene?
The canonical SMILES for 1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene is C=C(C)CC(C)C(SC)c1cc(Cl)c(CC)c(C)c1F.
What is the InChIKey of 1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene?
The InChIKey is MLNXYMVQLYVJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFS/c1-7-13-12(5)16(19)14(9-15(13)18)17(20-6)11(4)8-10(2)3/h9,11,17H,2,7-8H2,1,3-6H3.
What are the key properties of 1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene?
1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene has a molecular weight of 314.90 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(2,4-dimethyl-1-methylsulfanylpent-4-enyl)-2-ethyl-4-fluoro-3-methylbenzene is sourced from PubChem (CID 166670961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).