S-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate

C20H33NO3S2 — CID 15341059

IUPACS-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate
SMILESCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H33NO3S2/c1-6-7-8-9-13-25-19(22)14-26(23,24)21-20-17(15(2)3)11-10-12-18(20)16(4)5/h10-12,15-16,21H,6-9,13-14H2,1-5H3
InChIKeyZDTPXBFTEVACLU-UHFFFAOYSA-N
MW399.62 g/mol
LogP5.52
Rot. Bonds11

About S-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate

S-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate (PubChem CID 15341059) has the molecular formula C20H33NO3S2 and a molecular weight of 399.62 g/mol. Its IUPAC name is S-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate.

Molecular Properties

Compound NameS-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate
PubChem CID15341059
Molecular FormulaC20H33NO3S2
Molecular Weight399.62 g/mol
Exact Mass399.19
IUPAC NameS-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate
SMILESCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H33NO3S2/c1-6-7-8-9-13-25-19(22)14-26(23,24)21-20-17(15(2)3)11-10-12-18(20)16(4)5/h10-12,15-16,21H,6-9,13-14H2,1-5H3
InChIKeyZDTPXBFTEVACLU-UHFFFAOYSA-N
XLogP5.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate?
The IUPAC name of S-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate (CID 15341059) is S-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate.
What is the SMILES notation for S-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate?
The canonical SMILES for S-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate is CCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of S-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate?
The InChIKey is ZDTPXBFTEVACLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3S2/c1-6-7-8-9-13-25-19(22)14-26(23,24)21-20-17(15(2)3)11-10-12-18(20)16(4)5/h10-12,15-16,21H,6-9,13-14H2,1-5H3.
What are the key properties of S-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate?
S-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate has a molecular weight of 399.62 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-hexyl 2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]ethanethioate is sourced from PubChem (CID 15341059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).