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

C₁₂H₁₆ClNO₃S — CID 113389808

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 CID: 113389808
• Molecular Formula: C₁₂H₁₆ClNO₃S
• Molecular Weight: 289.78 g/mol
• Exact Mass: 289.05
• IUPAC Name: (1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
• SMILES: C[C@H](N)c1ccc(OC2CCS(=O)(=O)C2)c(Cl)c1
• InChI: 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
• InChIKey: XHIMOJKPFPLTLN-PEHGTWAWSA-N
• XLogP: 1.93
• TPSA: 69.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.78
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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).

Sources

• PubChem CID 113389808 — identifiers, structure, computed properties (public domain)

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