S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate

C20H25NO3S3 — CID 59983876

IUPACS-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate
SMILESCC(=O)SCCC[C@@H](C)N(C)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H25NO3S3/c1-16(8-7-15-25-17(2)22)21(3)27(23,24)20-13-11-19(12-14-20)26-18-9-5-4-6-10-18/h4-6,9-14,16H,7-8,15H2,1-3H3/t16-/m1/s1
InChIKeyUTXRMBVWPCAMOY-MRXNPFEDSA-N
MW423.63 g/mol
LogP4.91
Rot. Bonds9

About S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate

S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate (PubChem CID 59983876) has the molecular formula C20H25NO3S3 and a molecular weight of 423.63 g/mol. Its IUPAC name is S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate.

Molecular Properties

Compound NameS-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate
PubChem CID59983876
Molecular FormulaC20H25NO3S3
Molecular Weight423.63 g/mol
Exact Mass423.10
IUPAC NameS-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate
SMILESCC(=O)SCCC[C@@H](C)N(C)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H25NO3S3/c1-16(8-7-15-25-17(2)22)21(3)27(23,24)20-13-11-19(12-14-20)26-18-9-5-4-6-10-18/h4-6,9-14,16H,7-8,15H2,1-3H3/t16-/m1/s1
InChIKeyUTXRMBVWPCAMOY-MRXNPFEDSA-N
XLogP4.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate
CID 20732126
S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate
CID 20732133
N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 60763176
N-(4-aminobutan-2-yl)-N-methylbenzenesulfonamide
CID 63225180
N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide
CID 11391555
2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid
CID 115985580
N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide
CID 141033299
methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate
CID 21130588
3-acetyl-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43430441
S-(4-methylpentyl) ethanethioate
CID 58676407
N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 23331017
N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-2-phenyl-2-phenylsulfanylacetamide
CID 60584976

Frequently Asked Questions

What is the IUPAC name of S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate?
The IUPAC name of S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate (CID 59983876) is S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate.
What is the SMILES notation for S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate?
The canonical SMILES for S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate is CC(=O)SCCC[C@@H](C)N(C)S(=O)(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate?
The InChIKey is UTXRMBVWPCAMOY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25NO3S3/c1-16(8-7-15-25-17(2)22)21(3)27(23,24)20-13-11-19(12-14-20)26-18-9-5-4-6-10-18/h4-6,9-14,16H,7-8,15H2,1-3H3/t16-/m1/s1.
What are the key properties of S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate?
S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate has a molecular weight of 423.63 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate is sourced from PubChem (CID 59983876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).