2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide

C16H25NO2S — CID 94797057

IUPAC2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide
SMILESCCCNC(=O)C[S@@](=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25NO2S/c1-5-10-17-15(18)12-20(19)11-13-6-8-14(9-7-13)16(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,17,18)/t20-/m0/s1
InChIKeyNUGLBHILXYMKLY-FQEVSTJZSA-N
MW295.45 g/mol
LogP2.76
Rot. Bonds6

About 2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide

2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide (PubChem CID 94797057) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide
PubChem CID94797057
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide
SMILESCCCNC(=O)C[S@@](=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25NO2S/c1-5-10-17-15(18)12-20(19)11-13-6-8-14(9-7-13)16(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,17,18)/t20-/m0/s1
InChIKeyNUGLBHILXYMKLY-FQEVSTJZSA-N
XLogP2.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide
CID 94800532
3-[2-(4-tert-butylphenyl)ethylcarbamoylamino]-N-propylpropanamide
CID 87037217
2-[(2-fluorophenyl)methylsulfinyl]-N-propylacetamide
CID 47022799
2-[(4-tert-butylphenyl)methylsulfinyl]-N-(2,4-dichlorophenyl)acetamide
CID 1488229
2-(naphthalen-1-ylmethylsulfinyl)-N-propylacetamide
CID 47024696
1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene
CID 52513153
2-[4-(3,3-dimethyl-2-oxobutyl)phenyl]-N-propylacetamide
CID 21340974
2-[(S)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide
CID 39992117
2-[(R)-(7-chloro-1,3-benzodioxol-5-yl)methylsulfinyl]-N-propylacetamide
CID 39992121
1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)
CID 159281863
N-[2-(4-tert-butylphenyl)ethyl]-2-(ethylamino)acetamide
CID 115158005
3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide
CID 47087807

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide?
The IUPAC name of 2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide (CID 94797057) is 2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide.
What is the SMILES notation for 2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide?
The canonical SMILES for 2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide is CCCNC(=O)C[S@@](=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide?
The InChIKey is NUGLBHILXYMKLY-FQEVSTJZSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-10-17-15(18)12-20(19)11-13-6-8-14(9-7-13)16(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,17,18)/t20-/m0/s1.
What are the key properties of 2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide?
2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide has a molecular weight of 295.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-tert-butylphenyl)methylsulfinyl]-N-propylacetamide is sourced from PubChem (CID 94797057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).