2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol

C10H11ClOS — CID 103073622

IUPAC2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1ccccc1Cl
InChIInChI=1S/C10H11ClOS/c1-8(7-13)6-12-10-5-3-2-4-9(10)11/h2-5,13H,1,6-7H2
InChIKeyPUJXSLDOUMZLPN-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.20
Rot. Bonds4

About 2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol

2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol (PubChem CID 103073622) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol
PubChem CID103073622
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1ccccc1Cl
InChIInChI=1S/C10H11ClOS/c1-8(7-13)6-12-10-5-3-2-4-9(10)11/h2-5,13H,1,6-7H2
InChIKeyPUJXSLDOUMZLPN-UHFFFAOYSA-N
XLogP3.20
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 53.20
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-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol
CID 103073637
2-[(2,3-dichlorophenoxy)methyl]prop-2-en-1-amine
CID 103066836
2-(2-chlorophenoxy)-N-hydroxyacetamide
CID 95562486
1,4-dichloro-2-[2-[(2,5-dichlorophenoxy)methyl]prop-2-enoxy]benzene
CID 154157151
2-(2-chlorophenoxy)-N,N-dimethylacetamide
CID 28639790
2-(2-chlorophenoxy)-N-[2-[[2-(2-chlorophenoxy)acetyl]amino]phenyl]acetamide
CID 1032604
2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol
CID 103073868
2-(2-chlorophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78762100
[2-chloro-6-(2-chloroprop-2-enoxy)phenyl]methanamine
CID 114318588
2-(2-chlorophenoxy)-N-phenylacetamide
CID 853450
2-[(2-chlorophenyl)sulfanylmethyl]prop-2-ene-1-thiol
CID 103074125
2-[(2-chlorophenoxy)methyl]-1,3-dioxolane
CID 82078485

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol (CID 103073622) is 2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol is C=C(CS)COc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol?
The InChIKey is PUJXSLDOUMZLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-8(7-13)6-12-10-5-3-2-4-9(10)11/h2-5,13H,1,6-7H2.
What are the key properties of 2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol?
2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol has a molecular weight of 214.72 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).