3-(2,6-dichlorophenyl)propane-1-thiol

C9H10Cl2S — CID 83924894

IUPAC3-(2,6-dichlorophenyl)propane-1-thiol
SMILESSCCCc1c(Cl)cccc1Cl
InChIInChI=1S/C9H10Cl2S/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-5,12H,2-3,6H2
InChIKeyBGXRRDPCWMMGDY-UHFFFAOYSA-N
MW221.15 g/mol
LogP3.86
Rot. Bonds3

About 3-(2,6-dichlorophenyl)propane-1-thiol

3-(2,6-dichlorophenyl)propane-1-thiol (PubChem CID 83924894) has the molecular formula C9H10Cl2S and a molecular weight of 221.15 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)propane-1-thiol
PubChem CID83924894
Molecular FormulaC9H10Cl2S
Molecular Weight221.15 g/mol
Exact Mass219.99
IUPAC Name3-(2,6-dichlorophenyl)propane-1-thiol
SMILESSCCCc1c(Cl)cccc1Cl
InChIInChI=1S/C9H10Cl2S/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-5,12H,2-3,6H2
InChIKeyBGXRRDPCWMMGDY-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.15
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-dichlorophenyl)hexane-1-thiol
CID 10777932
2-(2,6-dichlorophenyl)ethylazanium
CID 6951285
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CID 64506411
2-(4-bromopentyl)-1,3-dichlorobenzene
CID 64509594
3-(2,6-dichlorophenyl)propyl formate
CID 91575611
4-(2,6-dichlorophenyl)-1-phenylbutan-1-ol
CID 64513522
3-(2,6-dichlorophenyl)propyl dihydrogen phosphate
CID 20562192
2-(3-bromopropyl)-1-chloro-3-iodobenzene
CID 118830271
3-(2,3-dichlorophenoxy)propane-1-thiol
CID 79019605
2-butyl-3-chloroaniline
CID 14012386
3-chloro-2-heptylphenol
CID 71090054
2-(2-chloro-6-methylphenyl)ethanamine
CID 84731855

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)propane-1-thiol?
The IUPAC name of 3-(2,6-dichlorophenyl)propane-1-thiol (CID 83924894) is 3-(2,6-dichlorophenyl)propane-1-thiol.
What is the SMILES notation for 3-(2,6-dichlorophenyl)propane-1-thiol?
The canonical SMILES for 3-(2,6-dichlorophenyl)propane-1-thiol is SCCCc1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)propane-1-thiol?
The InChIKey is BGXRRDPCWMMGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2S/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-5,12H,2-3,6H2.
What are the key properties of 3-(2,6-dichlorophenyl)propane-1-thiol?
3-(2,6-dichlorophenyl)propane-1-thiol has a molecular weight of 221.15 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)propane-1-thiol is sourced from PubChem (CID 83924894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).