3-(2,3-dichlorophenoxy)propane-1-thiol

C9H10Cl2OS — CID 79019605

IUPAC3-(2,3-dichlorophenoxy)propane-1-thiol
SMILESSCCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C9H10Cl2OS/c10-7-3-1-4-8(9(7)11)12-5-2-6-13/h1,3-4,13H,2,5-6H2
InChIKeyWOKBKLKVCRBPTP-UHFFFAOYSA-N
MW237.15 g/mol
LogP3.69
Rot. Bonds4

About 3-(2,3-dichlorophenoxy)propane-1-thiol

3-(2,3-dichlorophenoxy)propane-1-thiol (PubChem CID 79019605) has the molecular formula C9H10Cl2OS and a molecular weight of 237.15 g/mol. Its IUPAC name is 3-(2,3-dichlorophenoxy)propane-1-thiol.

Molecular Properties

Compound Name3-(2,3-dichlorophenoxy)propane-1-thiol
PubChem CID79019605
Molecular FormulaC9H10Cl2OS
Molecular Weight237.15 g/mol
Exact Mass235.98
IUPAC Name3-(2,3-dichlorophenoxy)propane-1-thiol
SMILESSCCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C9H10Cl2OS/c10-7-3-1-4-8(9(7)11)12-5-2-6-13/h1,3-4,13H,2,5-6H2
InChIKeyWOKBKLKVCRBPTP-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

2-[3-(2,3-dichlorophenoxy)propoxy]aniline
CID 43174436
N-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine
CID 2248430
5-(2,3-dichlorophenoxy)-N-ethylpentan-1-amine
CID 55077390
N-butyl-4-(2,3-dichlorophenoxy)butan-1-amine
CID 2248800
1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium
CID 2262554
1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium
CID 2262285
2-[3-(2,3-dichlorophenoxy)propylamino]ethanol chloride
CID 71297106
[2-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]methanamine
CID 43531293
N-[4-(2,3-dichlorophenoxy)butyl]cyclopropanamine
CID 62451053
2-(2,3-dichlorophenoxy)ethyl-diethylazanium chloride
CID 134107311
1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene
CID 82086707
1,2-dichloro-3-[3-(2-methoxy-4-methylphenoxy)propoxy]benzene
CID 2284407

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenoxy)propane-1-thiol?
The IUPAC name of 3-(2,3-dichlorophenoxy)propane-1-thiol (CID 79019605) is 3-(2,3-dichlorophenoxy)propane-1-thiol.
What is the SMILES notation for 3-(2,3-dichlorophenoxy)propane-1-thiol?
The canonical SMILES for 3-(2,3-dichlorophenoxy)propane-1-thiol is SCCCOc1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenoxy)propane-1-thiol?
The InChIKey is WOKBKLKVCRBPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2OS/c10-7-3-1-4-8(9(7)11)12-5-2-6-13/h1,3-4,13H,2,5-6H2.
What are the key properties of 3-(2,3-dichlorophenoxy)propane-1-thiol?
3-(2,3-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-(2,3-dichlorophenoxy)propane-1-thiol is sourced from PubChem (CID 79019605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).