3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine

C12H18ClNO2S — CID 114792883

IUPAC3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine
SMILESCCOC(CN)CS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S/c1-2-16-12(7-14)9-17(15)8-10-3-5-11(13)6-4-10/h3-6,12H,2,7-9,14H2,1H3
InChIKeyTVRUGYRDZBQPSP-UHFFFAOYSA-N
MW275.80 g/mol
LogP1.95
Rot. Bonds7

About 3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine

3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine (PubChem CID 114792883) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine
PubChem CID114792883
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine
SMILESCCOC(CN)CS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S/c1-2-16-12(7-14)9-17(15)8-10-3-5-11(13)6-4-10/h3-6,12H,2,7-9,14H2,1H3
InChIKeyTVRUGYRDZBQPSP-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate
CID 114790866
1-amino-3-[(4-chlorophenyl)methylsulfinyl]propan-2-ol
CID 114793183
3-(2,6-dichlorophenyl)sulfinyl-2-ethoxypropan-1-amine
CID 113318192
3-(4-chlorophenyl)sulfonyl-2-ethoxypropan-1-amine
CID 64697562
3-(4-chlorophenyl)sulfanyl-2-ethoxypropan-1-amine
CID 63069685
3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64914967
3-(2,5-difluorophenyl)sulfinyl-2-ethoxypropan-1-amine
CID 81328146
(2S)-1-(4-chlorophenoxy)-3-[(S)-(4-chlorophenyl)methylsulfinyl]propan-2-ol
CID 11895499
5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine
CID 114792170
4-(4-chlorophenoxy)-2-ethoxybutan-1-amine
CID 63071445
1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine
CID 114792213
2-[(4-chlorophenyl)methylsulfinyl]-1-(2-methylphenyl)ethanamine
CID 114792211

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine (CID 114792883) is 3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine is CCOC(CN)CS(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine?
The InChIKey is TVRUGYRDZBQPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-2-16-12(7-14)9-17(15)8-10-3-5-11(13)6-4-10/h3-6,12H,2,7-9,14H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine?
3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine has a molecular weight of 275.80 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine is sourced from PubChem (CID 114792883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).