6-(2,6-dichlorophenyl)hexane-1-thiol

C12H16Cl2S — CID 10777932

IUPAC6-(2,6-dichlorophenyl)hexane-1-thiol
SMILESSCCCCCCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H16Cl2S/c13-11-7-5-8-12(14)10(11)6-3-1-2-4-9-15/h5,7-8,15H,1-4,6,9H2
InChIKeyBNRAHRIAAYNEHK-UHFFFAOYSA-N
MW263.23 g/mol
LogP5.03
Rot. Bonds6

About 6-(2,6-dichlorophenyl)hexane-1-thiol

6-(2,6-dichlorophenyl)hexane-1-thiol (PubChem CID 10777932) has the molecular formula C12H16Cl2S and a molecular weight of 263.23 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)hexane-1-thiol.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)hexane-1-thiol
PubChem CID10777932
Molecular FormulaC12H16Cl2S
Molecular Weight263.23 g/mol
Exact Mass262.03
IUPAC Name6-(2,6-dichlorophenyl)hexane-1-thiol
SMILESSCCCCCCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H16Cl2S/c13-11-7-5-8-12(14)10(11)6-3-1-2-4-9-15/h5,7-8,15H,1-4,6,9H2
InChIKeyBNRAHRIAAYNEHK-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.23
LogP ≤ 55.03
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

3-(2,6-dichlorophenyl)propane-1-thiol
CID 83924894
3-chloro-2-heptylphenol
CID 71090054
2-(2,6-dichlorophenyl)ethylazanium
CID 6951285
7-(2,4-dichlorophenyl)heptane-1-thiol
CID 10731219
1,3-dichloro-2-(4-chlorohexyl)benzene
CID 64506411
2-(4-bromopentyl)-1,3-dichlorobenzene
CID 64509594
6-(2-chloro-6-fluorophenoxy)hexane-1-thiol
CID 83052361
1-chloro-2-hexyl-3-methoxybenzene
CID 166753940
3-chloro-2-octylphenol;2-chlorophenol
CID 90156900
3-(2,6-dichlorophenyl)propyl formate
CID 91575611
12-[4,5-diphenyl-2-(12-sulfanyldodecyl)-3,6-bis(sulfanylmethyl)phenyl]dodecane-1-thiol
CID 88834407
2-dodecyl-3-(10-sulfanyldecyl)phenol
CID 151416798

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)hexane-1-thiol?
The IUPAC name of 6-(2,6-dichlorophenyl)hexane-1-thiol (CID 10777932) is 6-(2,6-dichlorophenyl)hexane-1-thiol.
What is the SMILES notation for 6-(2,6-dichlorophenyl)hexane-1-thiol?
The canonical SMILES for 6-(2,6-dichlorophenyl)hexane-1-thiol is SCCCCCCc1c(Cl)cccc1Cl.
What is the InChIKey of 6-(2,6-dichlorophenyl)hexane-1-thiol?
The InChIKey is BNRAHRIAAYNEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2S/c13-11-7-5-8-12(14)10(11)6-3-1-2-4-9-15/h5,7-8,15H,1-4,6,9H2.
What are the key properties of 6-(2,6-dichlorophenyl)hexane-1-thiol?
6-(2,6-dichlorophenyl)hexane-1-thiol has a molecular weight of 263.23 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)hexane-1-thiol is sourced from PubChem (CID 10777932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).