2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine

C10H12N2OS — CID 15453992

IUPAC2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine
SMILESCc1ccc2onc(SCCN)c2c1
InChIInChI=1S/C10H12N2OS/c1-7-2-3-9-8(6-7)10(12-13-9)14-5-4-11/h2-3,6H,4-5,11H2,1H3
InChIKeyMHPVHKYROUWPGX-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.19
Rot. Bonds3

About 2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine

2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine (PubChem CID 15453992) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine
PubChem CID15453992
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine
SMILESCc1ccc2onc(SCCN)c2c1
InChIInChI=1S/C10H12N2OS/c1-7-2-3-9-8(6-7)10(12-13-9)14-5-4-11/h2-3,6H,4-5,11H2,1H3
InChIKeyMHPVHKYROUWPGX-UHFFFAOYSA-N
XLogP2.19
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine (CID 15453992) is 2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine is Cc1ccc2onc(SCCN)c2c1.
What is the InChIKey of 2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine?
The InChIKey is MHPVHKYROUWPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-7-2-3-9-8(6-7)10(12-13-9)14-5-4-11/h2-3,6H,4-5,11H2,1H3.
What are the key properties of 2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine?
2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine has a molecular weight of 208.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 15453992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).