3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine

C14H14N2OS — CID 106924414

IUPAC3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCc1coc(SCc2ccccc2C#CCN)n1
InChIInChI=1S/C14H14N2OS/c1-11-9-17-14(16-11)18-10-13-6-3-2-5-12(13)7-4-8-15/h2-3,5-6,9H,8,10,15H2,1H3
InChIKeyIIPPLTQYAZNVPK-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.59
Rot. Bonds3

About 3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine

3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (PubChem CID 106924414) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
PubChem CID106924414
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCc1coc(SCc2ccccc2C#CCN)n1
InChIInChI=1S/C14H14N2OS/c1-11-9-17-14(16-11)18-10-13-6-3-2-5-12(13)7-4-8-15/h2-3,5-6,9H,8,10,15H2,1H3
InChIKeyIIPPLTQYAZNVPK-UHFFFAOYSA-N
XLogP2.59
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (CID 106924414) is 3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine is Cc1coc(SCc2ccccc2C#CCN)n1.
What is the InChIKey of 3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is IIPPLTQYAZNVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-11-9-17-14(16-11)18-10-13-6-3-2-5-12(13)7-4-8-15/h2-3,5-6,9H,8,10,15H2,1H3.
What are the key properties of 3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 258.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 106924414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).