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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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).