S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate

C17H24ClNO2S — CID 156858723

IUPACS-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate
SMILESCSC(=O)CCCCCc1cccc(NC(=O)C(C)C)c1Cl
InChIInChI=1S/C17H24ClNO2S/c1-12(2)17(21)19-14-10-7-9-13(16(14)18)8-5-4-6-11-15(20)22-3/h7,9-10,12H,4-6,8,11H2,1-3H3,(H,19,21)
InChIKeyPCPKDDLYYRISQB-UHFFFAOYSA-N
MW341.90 g/mol
LogP4.93
Rot. Bonds8

About S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate

S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate (PubChem CID 156858723) has the molecular formula C17H24ClNO2S and a molecular weight of 341.90 g/mol. Its IUPAC name is S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate.

Molecular Properties

Compound NameS-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate
PubChem CID156858723
Molecular FormulaC17H24ClNO2S
Molecular Weight341.90 g/mol
Exact Mass341.12
IUPAC NameS-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate
SMILESCSC(=O)CCCCCc1cccc(NC(=O)C(C)C)c1Cl
InChIInChI=1S/C17H24ClNO2S/c1-12(2)17(21)19-14-10-7-9-13(16(14)18)8-5-4-6-11-15(20)22-3/h7,9-10,12H,4-6,8,11H2,1-3H3,(H,19,21)
InChIKeyPCPKDDLYYRISQB-UHFFFAOYSA-N
XLogP4.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide
CID 155706938
6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid
CID 157048722
N-(3-butyl-2-chlorophenyl)acetamide
CID 71304494
N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide
CID 155706863
N-[2-chloro-3-(4-oxohexyl)phenyl]acetamide;ethane
CID 155707646
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
CID 155189176
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
N-(2-bromo-3-chlorophenyl)-2-methylpropanamide
CID 103479781
7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one
CID 155188411
N,N'-bis(2,3-dichlorophenyl)dodecanediamide
CID 3641487
N,N'-bis[3-(2-methylpropanoylamino)phenyl]decanediamide
CID 17189285
3-amino-N-(2,3-dichlorophenyl)-2-methylpropanamide
CID 62669970

Frequently Asked Questions

What is the IUPAC name of S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate?
The IUPAC name of S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate (CID 156858723) is S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate.
What is the SMILES notation for S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate?
The canonical SMILES for S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate is CSC(=O)CCCCCc1cccc(NC(=O)C(C)C)c1Cl.
What is the InChIKey of S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate?
The InChIKey is PCPKDDLYYRISQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2S/c1-12(2)17(21)19-14-10-7-9-13(16(14)18)8-5-4-6-11-15(20)22-3/h7,9-10,12H,4-6,8,11H2,1-3H3,(H,19,21).
What are the key properties of S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate?
S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate has a molecular weight of 341.90 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate is sourced from PubChem (CID 156858723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).