6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid

C14H18ClNO2S — CID 157048722

IUPAC6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid
SMILESCC(=O)Nc1cccc(CCCCCC(=O)S)c1Cl
InChIInChI=1S/C14H18ClNO2S/c1-10(17)16-12-8-5-7-11(14(12)15)6-3-2-4-9-13(18)19/h5,7-8H,2-4,6,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyKDCXJYFEOAIYEH-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.86
Rot. Bonds7

About 6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid

6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid (PubChem CID 157048722) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid.

Molecular Properties

Compound Name6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid
PubChem CID157048722
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid
SMILESCC(=O)Nc1cccc(CCCCCC(=O)S)c1Cl
InChIInChI=1S/C14H18ClNO2S/c1-10(17)16-12-8-5-7-11(14(12)15)6-3-2-4-9-13(18)19/h5,7-8H,2-4,6,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyKDCXJYFEOAIYEH-UHFFFAOYSA-N
XLogP3.86
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-butyl-2-chlorophenyl)acetamide
CID 71304494
N-[2-chloro-3-(4-oxohexyl)phenyl]acetamide;ethane
CID 155707646
N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide
CID 155706938
S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate
CID 156858723
1,11-bis(2,3-dichlorophenyl)undecan-6-one
CID 70291531
2-(2-acetamidophenyl)ethanethioic S-acid
CID 21276599
N-[2-(4-hydroxybutyl)phenyl]acetamide
CID 105460610
N,N'-bis(2,3-dichlorophenyl)dodecanediamide
CID 3641487
N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide
CID 155706863
[2,3-di(nonyl)phenyl]carbamothioic S-acid
CID 87179093
(2,3-dihexylphenyl)carbamothioic S-acid
CID 87178909
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
CID 155189176

Frequently Asked Questions

What is the IUPAC name of 6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid?
The IUPAC name of 6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid (CID 157048722) is 6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid.
What is the SMILES notation for 6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid?
The canonical SMILES for 6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid is CC(=O)Nc1cccc(CCCCCC(=O)S)c1Cl.
What is the InChIKey of 6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid?
The InChIKey is KDCXJYFEOAIYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-10(17)16-12-8-5-7-11(14(12)15)6-3-2-4-9-13(18)19/h5,7-8H,2-4,6,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid?
6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid has a molecular weight of 299.82 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid is sourced from PubChem (CID 157048722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).