3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine

C13H18ClNO3S — CID 117237746

IUPAC3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
SMILESNCC(COc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClNO3S/c14-12-3-1-2-4-13(12)18-8-11(7-15)10-5-6-19(16,17)9-10/h1-4,10-11H,5-9,15H2
InChIKeyPXNVBRQDJRWMEQ-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.73
Rot. Bonds5

About 3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine

3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine (PubChem CID 117237746) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
PubChem CID117237746
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
SMILESNCC(COc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClNO3S/c14-12-3-1-2-4-13(12)18-8-11(7-15)10-5-6-19(16,17)9-10/h1-4,10-11H,5-9,15H2
InChIKeyPXNVBRQDJRWMEQ-UHFFFAOYSA-N
XLogP1.73
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenoxy)-2-cyclopropylpropan-1-amine
CID 117245425
4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol
CID 117237935
3-(2-chlorophenoxy)-2-(1-ethylpiperidin-4-yl)propan-1-amine
CID 117239255
2-(1,1-dioxothiolan-3-yl)-3-methoxypropan-1-amine
CID 103984175
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
3-(5-chlorothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
CID 55083701
4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol
CID 117239371
3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51726457
2-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)propan-1-amine
CID 62998485
2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
CID 117238250
2-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006290
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 62528648

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine?
The IUPAC name of 3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine (CID 117237746) is 3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine.
What is the SMILES notation for 3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine?
The canonical SMILES for 3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine is NCC(COc1ccccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine?
The InChIKey is PXNVBRQDJRWMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c14-12-3-1-2-4-13(12)18-8-11(7-15)10-5-6-19(16,17)9-10/h1-4,10-11H,5-9,15H2.
What are the key properties of 3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine?
3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine has a molecular weight of 303.81 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine is sourced from PubChem (CID 117237746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).