2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate

C12H17NO2S — CID 163815815

IUPAC2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1ccc(NS)cc1
InChIInChI=1S/C12H17NO2S/c1-9(2)12(14)15-8-7-10-3-5-11(13-16)6-4-10/h3-6,9,13,16H,7-8H2,1-2H3
InChIKeyNRFTXHGVKAPAHZ-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.68
Rot. Bonds5

About 2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate

2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate (PubChem CID 163815815) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate
PubChem CID163815815
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1ccc(NS)cc1
InChIInChI=1S/C12H17NO2S/c1-9(2)12(14)15-8-7-10-3-5-11(13-16)6-4-10/h3-6,9,13,16H,7-8H2,1-2H3
InChIKeyNRFTXHGVKAPAHZ-UHFFFAOYSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate
CID 134502371
2-(4-hydroxyphenyl)ethyl (2S)-2-hydroxypropanoate
CID 163078675
2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate
CID 175396158
1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate
CID 174429425
2-isoquinolin-7-ylethyl 2-methylpropanoate
CID 138464799
2-(1,2-thiazol-3-yl)ethyl 2-methylpropanoate
CID 138464901
ethane;[4-(ethylamino)phenyl]methyl 2-methylpropanoate
CID 170794624
2-anilinoethyl 2-methylpropanoate
CID 20975992
dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate
CID 170690730
[4-(ethoxycarbonylamino)phenyl]methyl 2-methylpropanoate
CID 162728348
[4-(sulfanylamino)phenyl]methyl N-(4-ethylphenyl)carbamate
CID 134513469
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887

Frequently Asked Questions

What is the IUPAC name of 2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate?
The IUPAC name of 2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate (CID 163815815) is 2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate is CC(C)C(=O)OCCc1ccc(NS)cc1.
What is the InChIKey of 2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate?
The InChIKey is NRFTXHGVKAPAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(2)12(14)15-8-7-10-3-5-11(13-16)6-4-10/h3-6,9,13,16H,7-8H2,1-2H3.
What are the key properties of 2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate?
2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate has a molecular weight of 239.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate is sourced from PubChem (CID 163815815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).