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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Related Compounds

2-(pentoxymethyl)-1,3-benzoxazol-5-amine
CID 79972338
2-[(2-methylphenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79972347
2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine
CID 79972352
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79971087
3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 79960382
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 107748267
2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79971254
2-heptan-4-yl-1,3-benzoxazol-5-amine
CID 79022123
2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine
CID 79972162
methyl 2-(5-amino-1,3-benzoxazol-2-yl)acetate
CID 131332887
methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate
CID 79999281
2-(butoxymethyl)-1,3-benzoxazol-6-amine
CID 79999890

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).