2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate

C16H23NO4S2 — CID 121315186

IUPAC2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCSC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C16H23NO4S2/c1-13-7-9-15(10-8-13)23(19,20)21-11-12-22-16(18)17-14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3,(H,17,18)
InChIKeyAJPDXNYKCAUJHY-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.48
Rot. Bonds6

About 2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate

2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate (PubChem CID 121315186) has the molecular formula C16H23NO4S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate
PubChem CID121315186
Molecular FormulaC16H23NO4S2
Molecular Weight357.50 g/mol
Exact Mass357.11
IUPAC Name2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCSC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C16H23NO4S2/c1-13-7-9-15(10-8-13)23(19,20)21-11-12-22-16(18)17-14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3,(H,17,18)
InChIKeyAJPDXNYKCAUJHY-UHFFFAOYSA-N
XLogP3.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate
CID 142756885
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate
CID 102514868
phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate
CID 25180547
2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 156865833
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 57002173
2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 23516613
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
1-cyclohexyl-3-[(4-methylphenyl)sulfonylcarbamoylamino]urea
CID 2370277
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate (CID 121315186) is 2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCSC(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is AJPDXNYKCAUJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S2/c1-13-7-9-15(10-8-13)23(19,20)21-11-12-22-16(18)17-14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3,(H,17,18).
What are the key properties of 2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate?
2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 357.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 121315186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).