3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C16H18ClNO2S — CID 86902100

IUPAC3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESClc1ccccc1OCCSCc1noc2c1CCCC2
InChIInChI=1S/C16H18ClNO2S/c17-13-6-2-4-8-16(13)19-9-10-21-11-14-12-5-1-3-7-15(12)20-18-14/h2,4,6,8H,1,3,5,7,9-11H2
InChIKeyYAGYEFZIFJUXLC-UHFFFAOYSA-N
MW323.84 g/mol
LogP4.52
Rot. Bonds6

About 3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86902100) has the molecular formula C16H18ClNO2S and a molecular weight of 323.84 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID86902100
Molecular FormulaC16H18ClNO2S
Molecular Weight323.84 g/mol
Exact Mass323.07
IUPAC Name3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESClc1ccccc1OCCSCc1noc2c1CCCC2
InChIInChI=1S/C16H18ClNO2S/c17-13-6-2-4-8-16(13)19-9-10-21-11-14-12-5-1-3-7-15(12)20-18-14/h2,4,6,8H,1,3,5,7,9-11H2
InChIKeyYAGYEFZIFJUXLC-UHFFFAOYSA-N
XLogP4.52
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.84
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86902100) is 3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is Clc1ccccc1OCCSCc1noc2c1CCCC2.
What is the InChIKey of 3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is YAGYEFZIFJUXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c17-13-6-2-4-8-16(13)19-9-10-21-11-14-12-5-1-3-7-15(12)20-18-14/h2,4,6,8H,1,3,5,7,9-11H2.
What are the key properties of 3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 323.84 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86902100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).