2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate

C14H20N2O2S2 — CID 86074061

IUPAC2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate
SMILESCCCCC(CSC#N)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20N2O2S2/c1-3-4-5-13(10-19-11-15)16-20(17,18)14-8-6-12(2)7-9-14/h6-9,13,16H,3-5,10H2,1-2H3
InChIKeyOPJXNUJZVHWDDT-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.05
Rot. Bonds8

About 2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate

2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate (PubChem CID 86074061) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate
PubChem CID86074061
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate
SMILESCCCCC(CSC#N)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20N2O2S2/c1-3-4-5-13(10-19-11-15)16-20(17,18)14-8-6-12(2)7-9-14/h6-9,13,16H,3-5,10H2,1-2H3
InChIKeyOPJXNUJZVHWDDT-UHFFFAOYSA-N
XLogP3.05
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(1-iodohexan-2-yl)-4-methylbenzenesulfonamide
CID 11245994
N-(1-aminohexan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119992961
4-methyl-N-octan-3-ylbenzenesulfonamide
CID 11822147
4-methyl-N-[(5R)-non-1-en-5-yl]benzenesulfonamide
CID 42632338
N-(1-chlorononan-2-yl)-4-methylbenzenesulfonamide
CID 25268981
4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide
CID 78142014
4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide
CID 101389381
N-dec-1-en-4-yl-4-methylbenzenesulfonamide
CID 11174340
N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide
CID 22495516
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide
CID 135064875
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate (CID 86074061) is 2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate is CCCCC(CSC#N)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate?
The InChIKey is OPJXNUJZVHWDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-3-4-5-13(10-19-11-15)16-20(17,18)14-8-6-12(2)7-9-14/h6-9,13,16H,3-5,10H2,1-2H3.
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate?
2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate has a molecular weight of 312.46 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate is sourced from PubChem (CID 86074061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).