3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C16H19NOS — CID 86901063

IUPAC3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCc1ccc(SCc2noc3c2CCCC3)c(C)c1
InChIInChI=1S/C16H19NOS/c1-11-7-8-16(12(2)9-11)19-10-14-13-5-3-4-6-15(13)18-17-14/h7-9H,3-6,10H2,1-2H3
InChIKeyKZDJWZLLBDREFB-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.46
Rot. Bonds3

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

3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86901063) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID86901063
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCc1ccc(SCc2noc3c2CCCC3)c(C)c1
InChIInChI=1S/C16H19NOS/c1-11-7-8-16(12(2)9-11)19-10-14-13-5-3-4-6-15(13)18-17-14/h7-9H,3-6,10H2,1-2H3
InChIKeyKZDJWZLLBDREFB-UHFFFAOYSA-N
XLogP4.46
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86901063) is 3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is Cc1ccc(SCc2noc3c2CCCC3)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is KZDJWZLLBDREFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-11-7-8-16(12(2)9-11)19-10-14-13-5-3-4-6-15(13)18-17-14/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 273.40 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86901063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).