2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine

C12H16N2O3S — CID 79999533

IUPAC2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine
SMILESCOCCCS(=O)Cc1nc2c(N)cccc2o1
InChIInChI=1S/C12H16N2O3S/c1-16-6-3-7-18(15)8-11-14-12-9(13)4-2-5-10(12)17-11/h2,4-5H,3,6-8,13H2,1H3
InChIKeyHBCMYHOMGOBZMB-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.70
Rot. Bonds6

About 2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine

2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine (PubChem CID 79999533) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine
PubChem CID79999533
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine
SMILESCOCCCS(=O)Cc1nc2c(N)cccc2o1
InChIInChI=1S/C12H16N2O3S/c1-16-6-3-7-18(15)8-11-14-12-9(13)4-2-5-10(12)17-11/h2,4-5H,3,6-8,13H2,1H3
InChIKeyHBCMYHOMGOBZMB-UHFFFAOYSA-N
XLogP1.70
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine (CID 79999533) is 2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine is COCCCS(=O)Cc1nc2c(N)cccc2o1.
What is the InChIKey of 2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine?
The InChIKey is HBCMYHOMGOBZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-16-6-3-7-18(15)8-11-14-12-9(13)4-2-5-10(12)17-11/h2,4-5H,3,6-8,13H2,1H3.
What are the key properties of 2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine?
2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine has a molecular weight of 268.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfinylmethyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79999533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).