(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine

C12H16ClNO3S — CID 113389808

IUPAC(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
SMILESC[C@H](N)c1ccc(OC2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-8(14)9-2-3-12(11(13)6-9)17-10-4-5-18(15,16)7-10/h2-3,6,8,10H,4-5,7,14H2,1H3/t8-,10?/m0/s1
InChIKeyXHIMOJKPFPLTLN-PEHGTWAWSA-N
MW289.78 g/mol
LogP1.93
Rot. Bonds3

About (1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine

(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine (PubChem CID 113389808) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
PubChem CID113389808
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
SMILESC[C@H](N)c1ccc(OC2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-8(14)9-2-3-12(11(13)6-9)17-10-4-5-18(15,16)7-10/h2-3,6,8,10H,4-5,7,14H2,1H3/t8-,10?/m0/s1
InChIKeyXHIMOJKPFPLTLN-PEHGTWAWSA-N
XLogP1.93
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(3-chloro-4-cyclopentyloxyphenyl)ethanamine
CID 78937707
1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]ethanamine
CID 62910695
(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine
CID 55246862
1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol
CID 117443398
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 54914959
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol
CID 55246678
(1S)-1-[3-chloro-4-(2-methylcyclohexyl)oxyphenyl]ethanamine
CID 78937737
(1R)-1-[3-chloro-4-(2-methylcyclohexyl)oxyphenyl]ethanamine
CID 63370510
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine
CID 107692941
2-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine
CID 55246489
1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine
CID 61057801

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
The IUPAC name of (1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine (CID 113389808) is (1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine is C[C@H](N)c1ccc(OC2CCS(=O)(=O)C2)c(Cl)c1.
What is the InChIKey of (1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
The InChIKey is XHIMOJKPFPLTLN-PEHGTWAWSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-8(14)9-2-3-12(11(13)6-9)17-10-4-5-18(15,16)7-10/h2-3,6,8,10H,4-5,7,14H2,1H3/t8-,10?/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine?
(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine has a molecular weight of 289.78 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine is sourced from PubChem (CID 113389808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).