(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine

C13H19NO3S — CID 55246862

IUPAC(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine
SMILESCc1ccc([C@@H](C)N)c(OC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO3S/c1-9-3-4-12(10(2)14)13(7-9)17-11-5-6-18(15,16)8-11/h3-4,7,10-11H,5-6,8,14H2,1-2H3/t10-,11?/m1/s1
InChIKeyVNLPACURJUKILR-NFJWQWPMSA-N
MW269.37 g/mol
LogP1.58
Rot. Bonds3

About (1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine

(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine (PubChem CID 55246862) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine
PubChem CID55246862
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine
SMILESCc1ccc([C@@H](C)N)c(OC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO3S/c1-9-3-4-12(10(2)14)13(7-9)17-11-5-6-18(15,16)8-11/h3-4,7,10-11H,5-6,8,14H2,1-2H3/t10-,11?/m1/s1
InChIKeyVNLPACURJUKILR-NFJWQWPMSA-N
XLogP1.58
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol
CID 55246678
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine
CID 55246489
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 54914959
2-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611
(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 113389808
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanone
CID 63651713
1-[4-methyl-2-(oxan-4-yloxy)phenyl]ethanamine
CID 63935405
(1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
CID 102948735
(3R)-3-(4-methylphenoxy)thiolane 1,1-dioxide
CID 7102407
1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methylphenyl]-N-methylmethanamine
CID 63322568
3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide
CID 54914742
3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline
CID 61058879

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine?
The IUPAC name of (1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine (CID 55246862) is (1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine.
What is the SMILES notation for (1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine?
The canonical SMILES for (1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine is Cc1ccc([C@@H](C)N)c(OC2CCS(=O)(=O)C2)c1.
What is the InChIKey of (1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine?
The InChIKey is VNLPACURJUKILR-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-3-4-12(10(2)14)13(7-9)17-11-5-6-18(15,16)8-11/h3-4,7,10-11H,5-6,8,14H2,1-2H3/t10-,11?/m1/s1.
What are the key properties of (1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine?
(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine has a molecular weight of 269.37 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine is sourced from PubChem (CID 55246862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).