(2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol

C16H21NO2S3 — CID 19825196

IUPAC(2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol
SMILESCc1ccc(C(O)(C2=CN(C)OC2C)C2SCSCS2)cc1
InChIInChI=1S/C16H21NO2S3/c1-11-4-6-13(7-5-11)16(18,15-21-9-20-10-22-15)14-8-17(3)19-12(14)2/h4-8,12,15,18H,9-10H2,1-3H3
InChIKeyVCNHZGPJIKIINX-UHFFFAOYSA-N
MW355.55 g/mol
LogP3.79
Rot. Bonds3

About (2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol

(2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol (PubChem CID 19825196) has the molecular formula C16H21NO2S3 and a molecular weight of 355.55 g/mol. Its IUPAC name is (2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol.

Molecular Properties

Compound Name(2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol
PubChem CID19825196
Molecular FormulaC16H21NO2S3
Molecular Weight355.55 g/mol
Exact Mass355.07
IUPAC Name(2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol
SMILESCc1ccc(C(O)(C2=CN(C)OC2C)C2SCSCS2)cc1
InChIInChI=1S/C16H21NO2S3/c1-11-4-6-13(7-5-11)16(18,15-21-9-20-10-22-15)14-8-17(3)19-12(14)2/h4-8,12,15,18H,9-10H2,1-3H3
InChIKeyVCNHZGPJIKIINX-UHFFFAOYSA-N
XLogP3.79
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol?
The IUPAC name of (2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol (CID 19825196) is (2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol.
What is the SMILES notation for (2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol?
The canonical SMILES for (2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol is Cc1ccc(C(O)(C2=CN(C)OC2C)C2SCSCS2)cc1.
What is the InChIKey of (2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol?
The InChIKey is VCNHZGPJIKIINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S3/c1-11-4-6-13(7-5-11)16(18,15-21-9-20-10-22-15)14-8-17(3)19-12(14)2/h4-8,12,15,18H,9-10H2,1-3H3.
What are the key properties of (2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol?
(2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol has a molecular weight of 355.55 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-5H-1,2-oxazol-4-yl)-(4-methylphenyl)-(1,3,5-trithian-2-yl)methanol is sourced from PubChem (CID 19825196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).