[3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine

C12H14N2O3S2 — CID 106923783

IUPAC[3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine
SMILESNCc1cccc(S(=O)(=O)CCSc2ncco2)c1
InChIInChI=1S/C12H14N2O3S2/c13-9-10-2-1-3-11(8-10)19(15,16)7-6-18-12-14-4-5-17-12/h1-5,8H,6-7,9,13H2
InChIKeyLMOKYTWMEMCZPF-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.70
Rot. Bonds6

About [3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine

[3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine (PubChem CID 106923783) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is [3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine
PubChem CID106923783
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name[3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine
SMILESNCc1cccc(S(=O)(=O)CCSc2ncco2)c1
InChIInChI=1S/C12H14N2O3S2/c13-9-10-2-1-3-11(8-10)19(15,16)7-6-18-12-14-4-5-17-12/h1-5,8H,6-7,9,13H2
InChIKeyLMOKYTWMEMCZPF-UHFFFAOYSA-N
XLogP1.70
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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[3-(2,2-difluoropropylsulfonyl)phenyl]methanamine
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Frequently Asked Questions

What is the IUPAC name of [3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine?
The IUPAC name of [3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine (CID 106923783) is [3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine.
What is the SMILES notation for [3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine?
The canonical SMILES for [3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine is NCc1cccc(S(=O)(=O)CCSc2ncco2)c1.
What is the InChIKey of [3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine?
The InChIKey is LMOKYTWMEMCZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c13-9-10-2-1-3-11(8-10)19(15,16)7-6-18-12-14-4-5-17-12/h1-5,8H,6-7,9,13H2.
What are the key properties of [3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine?
[3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine has a molecular weight of 298.39 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1,3-oxazol-2-ylsulfanyl)ethylsulfonyl]phenyl]methanamine is sourced from PubChem (CID 106923783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).