2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine

C13H18N2OS — CID 107748465

IUPAC2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine
SMILESCCCCCSCc1nc2cc(N)ccc2o1
InChIInChI=1S/C13H18N2OS/c1-2-3-4-7-17-9-13-15-11-8-10(14)5-6-12(11)16-13/h5-6,8H,2-4,7,9,14H2,1H3
InChIKeyKLWNKEAWUWGPAL-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.83
Rot. Bonds6

About 2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine

2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine (PubChem CID 107748465) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine
PubChem CID107748465
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine
SMILESCCCCCSCc1nc2cc(N)ccc2o1
InChIInChI=1S/C13H18N2OS/c1-2-3-4-7-17-9-13-15-11-8-10(14)5-6-12(11)16-13/h5-6,8H,2-4,7,9,14H2,1H3
InChIKeyKLWNKEAWUWGPAL-UHFFFAOYSA-N
XLogP3.83
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine (CID 107748465) is 2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine is CCCCCSCc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine?
The InChIKey is KLWNKEAWUWGPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-3-4-7-17-9-13-15-11-8-10(14)5-6-12(11)16-13/h5-6,8H,2-4,7,9,14H2,1H3.
What are the key properties of 2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine?
2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine has a molecular weight of 250.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 107748465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).