3-benzyl-5-methyl-1,3-benzoxazole-2-thione

C15H13NOS — CID 118430620

IUPAC3-benzyl-5-methyl-1,3-benzoxazole-2-thione
SMILESCc1ccc2oc(=S)n(Cc3ccccc3)c2c1
InChIInChI=1S/C15H13NOS/c1-11-7-8-14-13(9-11)16(15(18)17-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyRTSPUEKVUJCANP-UHFFFAOYSA-N
MW255.34 g/mol
LogP4.32
Rot. Bonds2

About 3-benzyl-5-methyl-1,3-benzoxazole-2-thione

3-benzyl-5-methyl-1,3-benzoxazole-2-thione (PubChem CID 118430620) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-benzyl-5-methyl-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-benzyl-5-methyl-1,3-benzoxazole-2-thione
PubChem CID118430620
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name3-benzyl-5-methyl-1,3-benzoxazole-2-thione
SMILESCc1ccc2oc(=S)n(Cc3ccccc3)c2c1
InChIInChI=1S/C15H13NOS/c1-11-7-8-14-13(9-11)16(15(18)17-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyRTSPUEKVUJCANP-UHFFFAOYSA-N
XLogP4.32
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-2(3H)-benzoxazolethione
CID 3032663
3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-Methyl-1,3-benzoxazole-2(3H)-thione
CID 139538
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
5-Methyl-1,3-benzoxazole-2(3H)-thione
CID 710258
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
5-Methyl-3-(2-o-tolyloxy-ethyl)-3H-benzooxazol-2-one
CID 851216
5-Methyl-3-[2-(3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 851217

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-1,3-benzoxazole-2-thione?
The IUPAC name of 3-benzyl-5-methyl-1,3-benzoxazole-2-thione (CID 118430620) is 3-benzyl-5-methyl-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-benzyl-5-methyl-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-benzyl-5-methyl-1,3-benzoxazole-2-thione is Cc1ccc2oc(=S)n(Cc3ccccc3)c2c1.
What is the InChIKey of 3-benzyl-5-methyl-1,3-benzoxazole-2-thione?
The InChIKey is RTSPUEKVUJCANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c1-11-7-8-14-13(9-11)16(15(18)17-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 3-benzyl-5-methyl-1,3-benzoxazole-2-thione?
3-benzyl-5-methyl-1,3-benzoxazole-2-thione has a molecular weight of 255.34 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-1,3-benzoxazole-2-thione is sourced from PubChem (CID 118430620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).