7-(2,4-dichlorophenyl)heptane-1-thiol

C13H18Cl2S — CID 10731219

IUPAC7-(2,4-dichlorophenyl)heptane-1-thiol
SMILESSCCCCCCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2S/c14-12-8-7-11(13(15)10-12)6-4-2-1-3-5-9-16/h7-8,10,16H,1-6,9H2
InChIKeyDMHUDWGFOUQWDR-UHFFFAOYSA-N
MW277.26 g/mol
LogP5.42
Rot. Bonds7

About 7-(2,4-dichlorophenyl)heptane-1-thiol

7-(2,4-dichlorophenyl)heptane-1-thiol (PubChem CID 10731219) has the molecular formula C13H18Cl2S and a molecular weight of 277.26 g/mol. Its IUPAC name is 7-(2,4-dichlorophenyl)heptane-1-thiol.

Molecular Properties

Compound Name7-(2,4-dichlorophenyl)heptane-1-thiol
PubChem CID10731219
Molecular FormulaC13H18Cl2S
Molecular Weight277.26 g/mol
Exact Mass276.05
IUPAC Name7-(2,4-dichlorophenyl)heptane-1-thiol
SMILESSCCCCCCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2S/c14-12-8-7-11(13(15)10-12)6-4-2-1-3-5-9-16/h7-8,10,16H,1-6,9H2
InChIKeyDMHUDWGFOUQWDR-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.26
LogP ≤ 55.42
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

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CID 69275794
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1,4-dichloro-2-[2-(2,4-dichlorophenyl)ethyl]benzene
CID 173469759
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CID 175176503
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CID 17209606
2,4-dichloro-1-oct-7-enylbenzene;methylsulfinylmethane
CID 67875252
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CID 143735610
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CID 20562206

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dichlorophenyl)heptane-1-thiol?
The IUPAC name of 7-(2,4-dichlorophenyl)heptane-1-thiol (CID 10731219) is 7-(2,4-dichlorophenyl)heptane-1-thiol.
What is the SMILES notation for 7-(2,4-dichlorophenyl)heptane-1-thiol?
The canonical SMILES for 7-(2,4-dichlorophenyl)heptane-1-thiol is SCCCCCCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 7-(2,4-dichlorophenyl)heptane-1-thiol?
The InChIKey is DMHUDWGFOUQWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2S/c14-12-8-7-11(13(15)10-12)6-4-2-1-3-5-9-16/h7-8,10,16H,1-6,9H2.
What are the key properties of 7-(2,4-dichlorophenyl)heptane-1-thiol?
7-(2,4-dichlorophenyl)heptane-1-thiol has a molecular weight of 277.26 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dichlorophenyl)heptane-1-thiol is sourced from PubChem (CID 10731219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).