N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide

C12H17NO2S — CID 89451371

IUPACN-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(CS(=O)C(C)C)c1
InChIInChI=1S/C12H17NO2S/c1-9(2)16(15)8-11-5-4-6-12(7-11)13-10(3)14/h4-7,9H,8H2,1-3H3,(H,13,14)
InChIKeyXJGOOLIBKOMENK-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.30
Rot. Bonds4

About N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide

N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide (PubChem CID 89451371) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide
PubChem CID89451371
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(CS(=O)C(C)C)c1
InChIInChI=1S/C12H17NO2S/c1-9(2)16(15)8-11-5-4-6-12(7-11)13-10(3)14/h4-7,9H,8H2,1-3H3,(H,13,14)
InChIKeyXJGOOLIBKOMENK-UHFFFAOYSA-N
XLogP2.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 166180703
N-[3-(sulfanylmethyl)phenyl]acetamide
CID 17308
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
N-[3-(ethylaminomethyl)phenyl]acetamide
CID 43601248
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
N-[3-(2-bromo-4-methylpentyl)phenyl]acetamide
CID 82255064
(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
CID 119327234
(2R)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-phenylpropanamide
CID 95332151
1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea
CID 56791628
3-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637393
N-[3-[2-(oxiran-2-yl)propyl]phenyl]acetamide
CID 175423992
(2R)-N-phenyl-2-[(R)-[3-(trifluoromethyl)phenyl]methylsulfinyl]propanamide
CID 95330395

Frequently Asked Questions

What is the IUPAC name of N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide?
The IUPAC name of N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide (CID 89451371) is N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide?
The canonical SMILES for N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide is CC(=O)Nc1cccc(CS(=O)C(C)C)c1.
What is the InChIKey of N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide?
The InChIKey is XJGOOLIBKOMENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(2)16(15)8-11-5-4-6-12(7-11)13-10(3)14/h4-7,9H,8H2,1-3H3,(H,13,14).
What are the key properties of N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide?
N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide has a molecular weight of 239.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide is sourced from PubChem (CID 89451371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).