2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine

C10H11FN2OS — CID 18696109

IUPAC2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine
SMILESNCCSC(F)c1noc2ccccc12
InChIInChI=1S/C10H11FN2OS/c11-10(15-6-5-12)9-7-3-1-2-4-8(7)14-13-9/h1-4,10H,5-6,12H2
InChIKeyIDLGXXKQHOZSDZ-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.49
Rot. Bonds4

About 2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine

2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine (PubChem CID 18696109) has the molecular formula C10H11FN2OS and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine
PubChem CID18696109
Molecular FormulaC10H11FN2OS
Molecular Weight226.28 g/mol
Exact Mass226.06
IUPAC Name2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine
SMILESNCCSC(F)c1noc2ccccc12
InChIInChI=1S/C10H11FN2OS/c11-10(15-6-5-12)9-7-3-1-2-4-8(7)14-13-9/h1-4,10H,5-6,12H2
InChIKeyIDLGXXKQHOZSDZ-UHFFFAOYSA-N
XLogP2.49
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine?
The IUPAC name of 2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine (CID 18696109) is 2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine.
What is the SMILES notation for 2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine?
The canonical SMILES for 2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine is NCCSC(F)c1noc2ccccc12.
What is the InChIKey of 2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine?
The InChIKey is IDLGXXKQHOZSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2OS/c11-10(15-6-5-12)9-7-3-1-2-4-8(7)14-13-9/h1-4,10H,5-6,12H2.
What are the key properties of 2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine?
2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine has a molecular weight of 226.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-benzoxazol-3-yl(fluoro)methyl]sulfanylethanamine is sourced from PubChem (CID 18696109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).