2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol

C10H10Cl2OS — CID 103073637

IUPAC2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H10Cl2OS/c1-7(6-14)5-13-10-3-2-8(11)4-9(10)12/h2-4,14H,1,5-6H2
InChIKeyDURTWHIFAYRRNM-UHFFFAOYSA-N
MW249.16 g/mol
LogP3.86
Rot. Bonds4

About 2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol

2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol (PubChem CID 103073637) has the molecular formula C10H10Cl2OS and a molecular weight of 249.16 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol
PubChem CID103073637
Molecular FormulaC10H10Cl2OS
Molecular Weight249.16 g/mol
Exact Mass247.98
IUPAC Name2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H10Cl2OS/c1-7(6-14)5-13-10-3-2-8(11)4-9(10)12/h2-4,14H,1,5-6H2
InChIKeyDURTWHIFAYRRNM-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol
CID 103073622
1,4-dichloro-2-[2-[(2,5-dichlorophenoxy)methyl]prop-2-enoxy]benzene
CID 154157151
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
disodium bis(2-(2,4-dichlorophenoxy)acetate)
CID 66727836
2-methylprop-2-enyl 2-(2,4-dichlorophenoxy)acetate
CID 170555198
2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene
CID 70657643
deuterio 2-(2,4-dichlorophenoxy)acetate
CID 138395985
ethenyl 2-(2,4-dichlorophenoxy)acetate
CID 11806970
(2,4-dichlorophenyl) 2-(2,4-dichlorophenoxy)ethaneperoxoate
CID 57171249
4-chloro-1-[2-(chloromethyl)prop-2-enoxy]-2-methylbenzene
CID 103065950

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol (CID 103073637) is 2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol is C=C(CS)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol?
The InChIKey is DURTWHIFAYRRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2OS/c1-7(6-14)5-13-10-3-2-8(11)4-9(10)12/h2-4,14H,1,5-6H2.
What are the key properties of 2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol?
2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol has a molecular weight of 249.16 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).