N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide

C9H16ClNO2S — CID 12019103

IUPACN-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide
SMILESCCCSC[C@H](NC(C)=O)C(=O)CCl
InChIInChI=1S/C9H16ClNO2S/c1-3-4-14-6-8(9(13)5-10)11-7(2)12/h8H,3-6H2,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyDOXUPXWATMUHPG-QMMMGPOBSA-N
MW237.75 g/mol
LogP1.44
Rot. Bonds7

About N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide

N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide (PubChem CID 12019103) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide
PubChem CID12019103
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC NameN-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide
SMILESCCCSC[C@H](NC(C)=O)C(=O)CCl
InChIInChI=1S/C9H16ClNO2S/c1-3-4-14-6-8(9(13)5-10)11-7(2)12/h8H,3-6H2,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyDOXUPXWATMUHPG-QMMMGPOBSA-N
XLogP1.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-4-chloro-1-nonylsulfanyl-3-oxobutan-2-yl]acetamide
CID 12019108
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate
CID 23622931
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
N-(1-phenyl-2-propylsulfanylethyl)acetamide
CID 141414603
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide?
The IUPAC name of N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide (CID 12019103) is N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide is CCCSC[C@H](NC(C)=O)C(=O)CCl.
What is the InChIKey of N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide?
The InChIKey is DOXUPXWATMUHPG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c1-3-4-14-6-8(9(13)5-10)11-7(2)12/h8H,3-6H2,1-2H3,(H,11,12)/t8-/m0/s1.
What are the key properties of N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide?
N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide has a molecular weight of 237.75 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide is sourced from PubChem (CID 12019103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).