3-(3,4-dichlorophenoxy)propane-1-thiol

C9H10Cl2OS — CID 79019672

IUPAC3-(3,4-dichlorophenoxy)propane-1-thiol
SMILESSCCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2OS/c10-8-3-2-7(6-9(8)11)12-4-1-5-13/h2-3,6,13H,1,4-5H2
InChIKeyXZNRZUVANKAMBS-UHFFFAOYSA-N
MW237.15 g/mol
LogP3.69
Rot. Bonds4

About 3-(3,4-dichlorophenoxy)propane-1-thiol

3-(3,4-dichlorophenoxy)propane-1-thiol (PubChem CID 79019672) has the molecular formula C9H10Cl2OS and a molecular weight of 237.15 g/mol. Its IUPAC name is 3-(3,4-dichlorophenoxy)propane-1-thiol.

Molecular Properties

Compound Name3-(3,4-dichlorophenoxy)propane-1-thiol
PubChem CID79019672
Molecular FormulaC9H10Cl2OS
Molecular Weight237.15 g/mol
Exact Mass235.98
IUPAC Name3-(3,4-dichlorophenoxy)propane-1-thiol
SMILESSCCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2OS/c10-8-3-2-7(6-9(8)11)12-4-1-5-13/h2-3,6,13H,1,4-5H2
InChIKeyXZNRZUVANKAMBS-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-(4-bromobutoxy)-1,2-dichlorobenzene
CID 18768634
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410
4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
CID 95459695
4-(bromomethoxy)-1,2-dichlorobenzene
CID 22961270
2-[3-(3,4-dichlorophenoxy)propylamino]ethanol
CID 2581098
[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]methanamine
CID 60999813
N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine
CID 2581257
4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine
CID 2298232
N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine
CID 2977619
3-(3,4-dichlorophenoxy)propylcarbamic acid
CID 89477736
4-(2-azidoethoxy)-1,2-dichlorobenzene
CID 61397043
2-(3,4-dichlorophenoxy)-N-ethylethanamine
CID 6457952

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenoxy)propane-1-thiol?
The IUPAC name of 3-(3,4-dichlorophenoxy)propane-1-thiol (CID 79019672) is 3-(3,4-dichlorophenoxy)propane-1-thiol.
What is the SMILES notation for 3-(3,4-dichlorophenoxy)propane-1-thiol?
The canonical SMILES for 3-(3,4-dichlorophenoxy)propane-1-thiol is SCCCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenoxy)propane-1-thiol?
The InChIKey is XZNRZUVANKAMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2OS/c10-8-3-2-7(6-9(8)11)12-4-1-5-13/h2-3,6,13H,1,4-5H2.
What are the key properties of 3-(3,4-dichlorophenoxy)propane-1-thiol?
3-(3,4-dichlorophenoxy)propane-1-thiol has a molecular weight of 237.15 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenoxy)propane-1-thiol is sourced from PubChem (CID 79019672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).