(E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol

C12H14Cl2S — CID 10563343

IUPAC(E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol
SMILESSCCCC/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2S/c13-11-7-6-10(12(14)9-11)5-3-1-2-4-8-15/h3,5-7,9,15H,1-2,4,8H2/b5-3+
InChIKeyZNGUMUXQNLJDKB-HWKANZROSA-N
MW261.22 g/mol
LogP5.11
Rot. Bonds5

About (E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol

(E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol (PubChem CID 10563343) has the molecular formula C12H14Cl2S and a molecular weight of 261.22 g/mol. Its IUPAC name is (E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol.

Molecular Properties

Compound Name(E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol
PubChem CID10563343
Molecular FormulaC12H14Cl2S
Molecular Weight261.22 g/mol
Exact Mass260.02
IUPAC Name(E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol
SMILESSCCCC/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2S/c13-11-7-6-10(12(14)9-11)5-3-1-2-4-8-15/h3,5-7,9,15H,1-2,4,8H2/b5-3+
InChIKeyZNGUMUXQNLJDKB-HWKANZROSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.22
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-6-bromohex-1-enyl]-2,4-dichlorobenzene
CID 10638478
1-[(Z)-but-1-enyl]-2,4-dichlorobenzene
CID 67080245
(E)-4-(2,4-dichlorophenyl)but-3-enal
CID 87333771
2,4-dichloro-1-(2-chloroethenyl)benzene
CID 609851
3-(2,4-dichlorophenyl)prop-2-enyl formate
CID 90884165
1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone
CID 170478621
4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile
CID 170478332
4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol
CID 170479175
2,4-dichloro-1-[2-[2-(2,4-dichlorophenyl)ethenoxy]ethenyl]benzene
CID 139944429
3-(2,4-dichlorophenyl)prop-2-enal
CID 4193011
4-bromo-1-(4-bromobut-1-enyl)-2-chlorobenzene
CID 170498473
2,4-dichloro-1-(2-phenylethenyl)benzene
CID 66779322

Frequently Asked Questions

What is the IUPAC name of (E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol?
The IUPAC name of (E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol (CID 10563343) is (E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol.
What is the SMILES notation for (E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol?
The canonical SMILES for (E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol is SCCCC/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol?
The InChIKey is ZNGUMUXQNLJDKB-HWKANZROSA-N. The full InChI is InChI=1S/C12H14Cl2S/c13-11-7-6-10(12(14)9-11)5-3-1-2-4-8-15/h3,5-7,9,15H,1-2,4,8H2/b5-3+.
What are the key properties of (E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol?
(E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol has a molecular weight of 261.22 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol is sourced from PubChem (CID 10563343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).