2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine

C12H16N2O3S2 — CID 65095728

IUPAC2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine
SMILESCCS(=O)(=O)CCCSc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H16N2O3S2/c1-2-19(15,16)7-3-6-18-12-14-10-5-4-9(13)8-11(10)17-12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyQGFAXRGBGZOJEM-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.33
Rot. Bonds6

About 2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine

2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine (PubChem CID 65095728) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine
PubChem CID65095728
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine
SMILESCCS(=O)(=O)CCCSc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H16N2O3S2/c1-2-19(15,16)7-3-6-18-12-14-10-5-4-9(13)8-11(10)17-12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyQGFAXRGBGZOJEM-UHFFFAOYSA-N
XLogP2.33
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile
CID 61358286
1-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]propan-2-ol
CID 65279309
2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine
CID 103013697
2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine
CID 130507814
2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine
CID 114531096
2-(2-propylsulfonylethylsulfonyl)-1,3-benzoxazol-6-amine
CID 106728932
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine
CID 61357703
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359047
2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 65095830
4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide
CID 61359052
2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 61358883
2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine
CID 107747829

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine (CID 65095728) is 2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine is CCS(=O)(=O)CCCSc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine?
The InChIKey is QGFAXRGBGZOJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-2-19(15,16)7-3-6-18-12-14-10-5-4-9(13)8-11(10)17-12/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine?
2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine has a molecular weight of 300.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 65095728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).