2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol

C11H13ClOS — CID 103073675

IUPAC2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol
SMILESC=C(CS)COCc1ccccc1Cl
InChIInChI=1S/C11H13ClOS/c1-9(8-14)6-13-7-10-4-2-3-5-11(10)12/h2-5,14H,1,6-8H2
InChIKeyDAKGVXCOLAAFDB-UHFFFAOYSA-N
MW228.74 g/mol
LogP3.34
Rot. Bonds5

About 2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol

2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol (PubChem CID 103073675) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol
PubChem CID103073675
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol
SMILESC=C(CS)COCc1ccccc1Cl
InChIInChI=1S/C11H13ClOS/c1-9(8-14)6-13-7-10-4-2-3-5-11(10)12/h2-5,14H,1,6-8H2
InChIKeyDAKGVXCOLAAFDB-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol (CID 103073675) is 2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol is C=C(CS)COCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol?
The InChIKey is DAKGVXCOLAAFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c1-9(8-14)6-13-7-10-4-2-3-5-11(10)12/h2-5,14H,1,6-8H2.
What are the key properties of 2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol?
2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol has a molecular weight of 228.74 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methoxymethyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).