(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane

C14H20N2OS — CID 161178704

IUPAC(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane
SMILESCC(C)C[C@H](N)c1ncc(-c2ccccc2)o1.S
InChIInChI=1S/C14H18N2O.H2S/c1-10(2)8-12(15)14-16-9-13(17-14)11-6-4-3-5-7-11;/h3-7,9-10,12H,8,15H2,1-2H3;1H2/t12-;/m0./s1
InChIKeyUSDSDICMGOSNDI-YDALLXLXSA-N
MW264.39 g/mol
LogP3.50
Rot. Bonds4

About (1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane

(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane (PubChem CID 161178704) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is (1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane.

Molecular Properties

Compound Name(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane
PubChem CID161178704
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane
SMILESCC(C)C[C@H](N)c1ncc(-c2ccccc2)o1.S
InChIInChI=1S/C14H18N2O.H2S/c1-10(2)8-12(15)14-16-9-13(17-14)11-6-4-3-5-7-11;/h3-7,9-10,12H,8,15H2,1-2H3;1H2/t12-;/m0./s1
InChIKeyUSDSDICMGOSNDI-YDALLXLXSA-N
XLogP3.50
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(5-phenyl-1,3-oxazol-2-yl)ethanamine;hydrochloride
CID 138039801
N-methyl-1-(5-phenyl-1,3-oxazol-2-yl)ethanamine
CID 65181733
2-(1-amino-3-methylbutyl)-1,3-oxazole-5-carboxylic acid
CID 83853063
2-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 57371463
2-(4-phenylphenyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole
CID 71327926
5-(4-methylphenyl)-2-phenyl-1,3-oxazole
CID 3946772
4-amino-N-[1-(5-phenyl-1,3-oxazol-2-yl)ethyl]butanamide
CID 119332446
1-[5-(3-bromophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65179063
7-amino-N-[1-(5-phenyl-1,3-oxazol-2-yl)ethyl]heptanamide
CID 119799002
(1R)-3-methyl-1-phenylbutan-1-amine
CID 2496575
[3-[1-(5-phenyl-1,3-oxazol-2-yl)ethylamino]phenyl]methanol
CID 71991023
2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole
CID 95347912

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane?
The IUPAC name of (1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane (CID 161178704) is (1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane.
What is the SMILES notation for (1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane?
The canonical SMILES for (1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane is CC(C)C[C@H](N)c1ncc(-c2ccccc2)o1.S.
What is the InChIKey of (1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane?
The InChIKey is USDSDICMGOSNDI-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18N2O.H2S/c1-10(2)8-12(15)14-16-9-13(17-14)11-6-4-3-5-7-11;/h3-7,9-10,12H,8,15H2,1-2H3;1H2/t12-;/m0./s1.
What are the key properties of (1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane?
(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane has a molecular weight of 264.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane is sourced from PubChem (CID 161178704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).