3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole

C16H12ClNOS — CID 1479597

IUPAC3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole
SMILESClc1ccc(-c2cc(CSc3ccccc3)on2)cc1
InChIInChI=1S/C16H12ClNOS/c17-13-8-6-12(7-9-13)16-10-14(19-18-16)11-20-15-4-2-1-3-5-15/h1-10H,11H2
InChIKeyDCPRBQKGRRCVLV-UHFFFAOYSA-N
MW301.80 g/mol
LogP5.29
Rot. Bonds4

About 3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole

3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole (PubChem CID 1479597) has the molecular formula C16H12ClNOS and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole
PubChem CID1479597
Molecular FormulaC16H12ClNOS
Molecular Weight301.80 g/mol
Exact Mass301.03
IUPAC Name3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole
SMILESClc1ccc(-c2cc(CSc3ccccc3)on2)cc1
InChIInChI=1S/C16H12ClNOS/c17-13-8-6-12(7-9-13)16-10-14(19-18-16)11-20-15-4-2-1-3-5-15/h1-10H,11H2
InChIKeyDCPRBQKGRRCVLV-UHFFFAOYSA-N
XLogP5.29
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.80
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole (CID 1479597) is 3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole is Clc1ccc(-c2cc(CSc3ccccc3)on2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole?
The InChIKey is DCPRBQKGRRCVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS/c17-13-8-6-12(7-9-13)16-10-14(19-18-16)11-20-15-4-2-1-3-5-15/h1-10H,11H2.
What are the key properties of 3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole?
3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole has a molecular weight of 301.80 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(phenylsulfanylmethyl)-1,2-oxazole is sourced from PubChem (CID 1479597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).