N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide

C12H15ClFNO2S — CID 66103783

IUPACN-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
SMILESCC(CO)CSCC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO2S/c1-8(5-16)6-18-7-12(17)15-11-3-2-9(13)4-10(11)14/h2-4,8,16H,5-7H2,1H3,(H,15,17)
InChIKeyQRGDTSPPVMFZKC-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.78
Rot. Bonds6

About N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide

N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide (PubChem CID 66103783) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
PubChem CID66103783
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
SMILESCC(CO)CSCC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO2S/c1-8(5-16)6-18-7-12(17)15-11-3-2-9(13)4-10(11)14/h2-4,8,16H,5-7H2,1H3,(H,15,17)
InChIKeyQRGDTSPPVMFZKC-UHFFFAOYSA-N
XLogP2.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dichlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 111542477
N-(2-amino-4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66104647
(2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 93031211
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681
N-(4-chloro-2-fluorophenyl)-4-hydroxypentanamide
CID 79191552
2-(3-hydroxy-2-methylpropyl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 66103390
(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83193996
N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 743539
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782627
N-(2-tert-butylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 111542622
(2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide
CID 95968650
N-(5-chloro-2-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide
CID 79682314

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide (CID 66103783) is N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide is CC(CO)CSCC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide?
The InChIKey is QRGDTSPPVMFZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c1-8(5-16)6-18-7-12(17)15-11-3-2-9(13)4-10(11)14/h2-4,8,16H,5-7H2,1H3,(H,15,17).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide?
N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide has a molecular weight of 291.77 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide is sourced from PubChem (CID 66103783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).