4-isothiocyanatobutylsulfonylmethylbenzene

C12H15NO2S2 — CID 71699320

IUPAC4-isothiocyanatobutylsulfonylmethylbenzene
SMILESO=S(=O)(CCCCN=C=S)Cc1ccccc1
InChIInChI=1S/C12H15NO2S2/c14-17(15,9-5-4-8-13-11-16)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2
InChIKeyCXDWFUGUWNXZFR-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.48
Rot. Bonds7

About 4-isothiocyanatobutylsulfonylmethylbenzene

4-isothiocyanatobutylsulfonylmethylbenzene (PubChem CID 71699320) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-isothiocyanatobutylsulfonylmethylbenzene.

Molecular Properties

Compound Name4-isothiocyanatobutylsulfonylmethylbenzene
PubChem CID71699320
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name4-isothiocyanatobutylsulfonylmethylbenzene
SMILESO=S(=O)(CCCCN=C=S)Cc1ccccc1
InChIInChI=1S/C12H15NO2S2/c14-17(15,9-5-4-8-13-11-16)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2
InChIKeyCXDWFUGUWNXZFR-UHFFFAOYSA-N
XLogP2.48
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(benzylsulfanyl)ethyl]methanesulfonamide
CID 2197817
Oxyfenthiin
CID 13651848
4-Isothiocyanatobutylsulfinylmethylbenzene
CID 71603939
5-Isothiocyanatopentylsulfinylmethylbenzene
CID 71699316
6-Isothiocyanatohexylsulfinylmethylbenzene
CID 71699318
Trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide
CID 73053482
N,N-Dimethyl-2-[(4-methylbenzyl)sulfonyl]ethanamine
CID 73053501
2-[(4-fluorophenyl)methylsulfonyl]-N,N-dimethylethanamine
CID 73053532
2-Phenylmethanesulfonylethan-1-amine
CID 24700407
3-Phenylmethanesulfonylpropan-1-amine
CID 24703399
2-(4-Isothiocyanatobutylsulfinyl)ethylbenzene
CID 71699310
3-Isothiocyanatopropylsulfinylmethylbenzene
CID 71699314

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanatobutylsulfonylmethylbenzene?
The IUPAC name of 4-isothiocyanatobutylsulfonylmethylbenzene (CID 71699320) is 4-isothiocyanatobutylsulfonylmethylbenzene.
What is the SMILES notation for 4-isothiocyanatobutylsulfonylmethylbenzene?
The canonical SMILES for 4-isothiocyanatobutylsulfonylmethylbenzene is O=S(=O)(CCCCN=C=S)Cc1ccccc1.
What is the InChIKey of 4-isothiocyanatobutylsulfonylmethylbenzene?
The InChIKey is CXDWFUGUWNXZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c14-17(15,9-5-4-8-13-11-16)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2.
What are the key properties of 4-isothiocyanatobutylsulfonylmethylbenzene?
4-isothiocyanatobutylsulfonylmethylbenzene has a molecular weight of 269.39 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatobutylsulfonylmethylbenzene is sourced from PubChem (CID 71699320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).