2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride

C9H10Cl2N2OS — CID 18696160

IUPAC2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride
SMILESCl.NCCSc1noc2ccc(Cl)cc12
InChIInChI=1S/C9H9ClN2OS.ClH/c10-6-1-2-8-7(5-6)9(12-13-8)14-4-3-11;/h1-2,5H,3-4,11H2;1H
InChIKeyDFEQATHOJBJWOX-UHFFFAOYSA-N
MW265.16 g/mol
LogP2.95
Rot. Bonds3

About 2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride

2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride (PubChem CID 18696160) has the molecular formula C9H10Cl2N2OS and a molecular weight of 265.16 g/mol. Its IUPAC name is 2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride
PubChem CID18696160
Molecular FormulaC9H10Cl2N2OS
Molecular Weight265.16 g/mol
Exact Mass263.99
IUPAC Name2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride
SMILESCl.NCCSc1noc2ccc(Cl)cc12
InChIInChI=1S/C9H9ClN2OS.ClH/c10-6-1-2-8-7(5-6)9(12-13-8)14-4-3-11;/h1-2,5H,3-4,11H2;1H
InChIKeyDFEQATHOJBJWOX-UHFFFAOYSA-N
XLogP2.95
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.16
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride?
The IUPAC name of 2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride (CID 18696160) is 2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride is Cl.NCCSc1noc2ccc(Cl)cc12.
What is the InChIKey of 2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride?
The InChIKey is DFEQATHOJBJWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2OS.ClH/c10-6-1-2-8-7(5-6)9(12-13-8)14-4-3-11;/h1-2,5H,3-4,11H2;1H.
What are the key properties of 2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride?
2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride has a molecular weight of 265.16 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride is sourced from PubChem (CID 18696160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).