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2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine

C12H16ClNO3S — CID 117468044

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine
SMILESCC(C)(N)c1ccc(OC2CS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-12(2,14)8-3-4-11(10(13)5-8)17-9-6-18(15,16)7-9/h3-5,9H,6-7,14H2,1-2H3
InChIKeyQGJZJJWZDBLUAI-UHFFFAOYSA-N
MW289.78 g/mol
LogP1.71
Rot. Bonds3

About 2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine

2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine (PubChem CID 117468044) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine.

Molecular Properties

Compound Name2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine
PubChem CID117468044
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine
SMILESCC(C)(N)c1ccc(OC2CS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-12(2,14)8-3-4-11(10(13)5-8)17-9-6-18(15,16)7-9/h3-5,9H,6-7,14H2,1-2H3
InChIKeyQGJZJJWZDBLUAI-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine?
The IUPAC name of 2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine (CID 117468044) is 2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine.
What is the SMILES notation for 2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine?
The canonical SMILES for 2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine is CC(C)(N)c1ccc(OC2CS(=O)(=O)C2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine?
The InChIKey is QGJZJJWZDBLUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-12(2,14)8-3-4-11(10(13)5-8)17-9-6-18(15,16)7-9/h3-5,9H,6-7,14H2,1-2H3.
What are the key properties of 2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine?
2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine has a molecular weight of 289.78 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine is sourced from PubChem (CID 117468044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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