5-methylsulfonylsulfanyl-N-phenylpentanamide

C12H17NO3S2 — CID 42642256

IUPAC5-methylsulfonylsulfanyl-N-phenylpentanamide
SMILESCS(=O)(=O)SCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C12H17NO3S2/c1-18(15,16)17-10-6-5-9-12(14)13-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,13,14)
InChIKeyLMFPYZYDMXLKGO-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.49
Rot. Bonds7

About 5-methylsulfonylsulfanyl-N-phenylpentanamide

5-methylsulfonylsulfanyl-N-phenylpentanamide (PubChem CID 42642256) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 5-methylsulfonylsulfanyl-N-phenylpentanamide.

Molecular Properties

Compound Name5-methylsulfonylsulfanyl-N-phenylpentanamide
PubChem CID42642256
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name5-methylsulfonylsulfanyl-N-phenylpentanamide
SMILESCS(=O)(=O)SCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C12H17NO3S2/c1-18(15,16)17-10-6-5-9-12(14)13-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,13,14)
InChIKeyLMFPYZYDMXLKGO-UHFFFAOYSA-N
XLogP2.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(11-sulfosulfanylundecanoylamino)benzene
CID 134881745
sodium (11-sulfonatosulfanylundecanoylamino)benzene
CID 134881744
5-methylsulfanyl-N-phenylpentanamide
CID 57105237
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
11-anilino-11-oxoundecanoic acid
CID 150341840
5-(tert-butylsulfonylamino)-N-phenylpentanamide
CID 20631022
6-oxo-N-phenylhexanamide
CID 19422082
N-phenyl-10-sulfanyldecanamide
CID 89127946
7-bromo-N-phenylheptanamide
CID 11266084
N-phenyl-9-sulfanylnonanamide
CID 89127947

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonylsulfanyl-N-phenylpentanamide?
The IUPAC name of 5-methylsulfonylsulfanyl-N-phenylpentanamide (CID 42642256) is 5-methylsulfonylsulfanyl-N-phenylpentanamide.
What is the SMILES notation for 5-methylsulfonylsulfanyl-N-phenylpentanamide?
The canonical SMILES for 5-methylsulfonylsulfanyl-N-phenylpentanamide is CS(=O)(=O)SCCCCC(=O)Nc1ccccc1.
What is the InChIKey of 5-methylsulfonylsulfanyl-N-phenylpentanamide?
The InChIKey is LMFPYZYDMXLKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-18(15,16)17-10-6-5-9-12(14)13-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,13,14).
What are the key properties of 5-methylsulfonylsulfanyl-N-phenylpentanamide?
5-methylsulfonylsulfanyl-N-phenylpentanamide has a molecular weight of 287.41 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonylsulfanyl-N-phenylpentanamide is sourced from PubChem (CID 42642256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).