3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine

C14H20ClNOS — CID 117239379

IUPAC3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine
SMILESNCC(COc1ccc(Cl)cc1)C1CCSCC1
InChIInChI=1S/C14H20ClNOS/c15-13-1-3-14(4-2-13)17-10-12(9-16)11-5-7-18-8-6-11/h1-4,11-12H,5-10,16H2
InChIKeyNJBCCBZASPJHSO-UHFFFAOYSA-N
MW285.84 g/mol
LogP3.44
Rot. Bonds5

About 3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine

3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine (PubChem CID 117239379) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine
PubChem CID117239379
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC Name3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine
SMILESNCC(COc1ccc(Cl)cc1)C1CCSCC1
InChIInChI=1S/C14H20ClNOS/c15-13-1-3-14(4-2-13)17-10-12(9-16)11-5-7-18-8-6-11/h1-4,11-12H,5-10,16H2
InChIKeyNJBCCBZASPJHSO-UHFFFAOYSA-N
XLogP3.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 117239375
3-(4-chlorophenoxy)-2-pyrrolidin-3-ylpropan-1-amine
CID 117237962
2-(4-chlorophenoxy)-1-(thiolan-3-yl)ethanol
CID 117237439
(2S)-1-amino-3-(4-chlorophenoxy)propan-2-ol
CID 2049238
3-(2-chlorophenoxy)-2-cyclopropylpropan-1-amine
CID 117245425
3-(4-methylphenoxy)-2-(oxan-4-yl)propan-1-amine
CID 117239353
3-(4-chlorophenyl)-2-cyclopropylpropan-1-amine
CID 82077917
[2-(4-chlorophenoxy)-1-cyclobutylethyl]hydrazine
CID 105340102
3-(4-methoxyphenoxy)-2-(1-methylpiperidin-4-yl)propan-1-amine
CID 117239407
1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine
CID 117238883
1-(4-chlorophenoxy)-3-cyclobutylpropan-2-ol
CID 105100781
4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol
CID 117239371

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine?
The IUPAC name of 3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine (CID 117239379) is 3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine.
What is the SMILES notation for 3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine?
The canonical SMILES for 3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine is NCC(COc1ccc(Cl)cc1)C1CCSCC1.
What is the InChIKey of 3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine?
The InChIKey is NJBCCBZASPJHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c15-13-1-3-14(4-2-13)17-10-12(9-16)11-5-7-18-8-6-11/h1-4,11-12H,5-10,16H2.
What are the key properties of 3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine?
3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine has a molecular weight of 285.84 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine is sourced from PubChem (CID 117239379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).