1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol

C18H22O2S2 — CID 102274011

IUPAC1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol
SMILESCOCCc1ccc(OCC(S)CSc2ccccc2)cc1
InChIInChI=1S/C18H22O2S2/c1-19-12-11-15-7-9-16(10-8-15)20-13-17(21)14-22-18-5-3-2-4-6-18/h2-10,17,21H,11-14H2,1H3
InChIKeyNBNVIVNKZHMESL-UHFFFAOYSA-N
MW334.51 g/mol
LogP4.34
Rot. Bonds9

About 1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol

1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol (PubChem CID 102274011) has the molecular formula C18H22O2S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol.

Molecular Properties

Compound Name1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol
PubChem CID102274011
Molecular FormulaC18H22O2S2
Molecular Weight334.51 g/mol
Exact Mass334.11
IUPAC Name1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol
SMILESCOCCc1ccc(OCC(S)CSc2ccccc2)cc1
InChIInChI=1S/C18H22O2S2/c1-19-12-11-15-7-9-16(10-8-15)20-13-17(21)14-22-18-5-3-2-4-6-18/h2-10,17,21H,11-14H2,1H3
InChIKeyNBNVIVNKZHMESL-UHFFFAOYSA-N
XLogP4.34
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol?
The IUPAC name of 1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol (CID 102274011) is 1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol.
What is the SMILES notation for 1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol?
The canonical SMILES for 1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol is COCCc1ccc(OCC(S)CSc2ccccc2)cc1.
What is the InChIKey of 1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol?
The InChIKey is NBNVIVNKZHMESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S2/c1-19-12-11-15-7-9-16(10-8-15)20-13-17(21)14-22-18-5-3-2-4-6-18/h2-10,17,21H,11-14H2,1H3.
What are the key properties of 1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol?
1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol has a molecular weight of 334.51 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol is sourced from PubChem (CID 102274011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).