tert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate

C14H20ClNO2S — CID 11779655

IUPACtert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate
SMILESCC(C)(C)OC(=O)CNCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2S/c1-14(2,3)18-13(17)10-16-8-9-19-12-6-4-11(15)5-7-12/h4-7,16H,8-10H2,1-3H3
InChIKeyUDDZYJWGRACUON-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.36
Rot. Bonds6

About tert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate

tert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate (PubChem CID 11779655) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate
PubChem CID11779655
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Nametert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate
SMILESCC(C)(C)OC(=O)CNCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2S/c1-14(2,3)18-13(17)10-16-8-9-19-12-6-4-11(15)5-7-12/h4-7,16H,8-10H2,1-3H3
InChIKeyUDDZYJWGRACUON-UHFFFAOYSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Glycine, N-[2-[(4-chlorophenyl)thio]ethyl]-
CID 10243619
4-[(4-chlorophenyl)thio]-N-(2-methoxyethyl)-1-butanamine
CID 2299797
N-(2-{2-[(4-chlorophenyl)thio]ethoxy}ethyl)-2-propanamine oxalate
CID 2922778
N-(2-{2-[(4-chlorophenyl)thio]ethoxy}ethyl)-2-propen-1-amine oxalate
CID 2922909
N-(2-{2-[(4-chlorophenyl)thio]ethoxy}ethyl)-1-butanamine oxalate
CID 2924039
2-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 2272096
N-(2-{2-[(4-chlorophenyl)thio]ethoxy}ethyl)-3-methoxy-1-propanamine oxalate
CID 2924433
Acetic acid, ((p-chlorophenyl)thio)-, 2-(diethylamino)ethyl ester, hydrochloride
CID 37286
Acetic acid, ((p-chlorophenyl)thio)-, compd. with 2,2'-iminobis(ethanol) (1:1)
CID 55678
Cambridge id 5487948
CID 2849014
N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine
CID 2297369
({[(4-Chlorophenyl)thio]acetyl}amino)acetic acid
CID 676713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate?
The IUPAC name of tert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate (CID 11779655) is tert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate is CC(C)(C)OC(=O)CNCCSc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate?
The InChIKey is UDDZYJWGRACUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-14(2,3)18-13(17)10-16-8-9-19-12-6-4-11(15)5-7-12/h4-7,16H,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate?
tert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate has a molecular weight of 301.84 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-chlorophenyl)sulfanylethylamino]acetate is sourced from PubChem (CID 11779655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).