3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate

C15H21NO3S2 — CID 166056747

IUPAC3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate
SMILES[C-]#[N+]CCCCSCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO3S2/c1-14-6-8-15(9-7-14)21(17,18)19-11-5-13-20-12-4-3-10-16-2/h6-9H,3-5,10-13H2,1H3
InChIKeyGZSHNNBUHZRKFH-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.52
Rot. Bonds10

About 3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate

3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate (PubChem CID 166056747) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate
PubChem CID166056747
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate
SMILES[C-]#[N+]CCCCSCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO3S2/c1-14-6-8-15(9-7-14)21(17,18)19-11-5-13-20-12-4-3-10-16-2/h6-9H,3-5,10-13H2,1H3
InChIKeyGZSHNNBUHZRKFH-UHFFFAOYSA-N
XLogP3.52
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate (CID 166056747) is 3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate is [C-]#[N+]CCCCSCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate?
The InChIKey is GZSHNNBUHZRKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-14-6-8-15(9-7-14)21(17,18)19-11-5-13-20-12-4-3-10-16-2/h6-9H,3-5,10-13H2,1H3.
What are the key properties of 3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate?
3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate has a molecular weight of 327.47 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isocyanobutylsulfanyl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 166056747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).