4-isothiocyanatobutylsulfinylmethylbenzene

C12H15NOS2 — CID 71603939

IUPAC4-isothiocyanatobutylsulfinylmethylbenzene
SMILESO=S(CCCCN=C=S)Cc1ccccc1
InChIInChI=1S/C12H15NOS2/c14-16(9-5-4-8-13-11-15)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2
InChIKeyTUEUFSMJKHHGJD-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.82
Rot. Bonds7

About 4-isothiocyanatobutylsulfinylmethylbenzene

4-isothiocyanatobutylsulfinylmethylbenzene (PubChem CID 71603939) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-isothiocyanatobutylsulfinylmethylbenzene.

Molecular Properties

Compound Name4-isothiocyanatobutylsulfinylmethylbenzene
PubChem CID71603939
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name4-isothiocyanatobutylsulfinylmethylbenzene
SMILESO=S(CCCCN=C=S)Cc1ccccc1
InChIInChI=1S/C12H15NOS2/c14-16(9-5-4-8-13-11-15)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2
InChIKeyTUEUFSMJKHHGJD-UHFFFAOYSA-N
XLogP2.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanatobutylsulfinylmethylbenzene?
The IUPAC name of 4-isothiocyanatobutylsulfinylmethylbenzene (CID 71603939) is 4-isothiocyanatobutylsulfinylmethylbenzene.
What is the SMILES notation for 4-isothiocyanatobutylsulfinylmethylbenzene?
The canonical SMILES for 4-isothiocyanatobutylsulfinylmethylbenzene is O=S(CCCCN=C=S)Cc1ccccc1.
What is the InChIKey of 4-isothiocyanatobutylsulfinylmethylbenzene?
The InChIKey is TUEUFSMJKHHGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS2/c14-16(9-5-4-8-13-11-15)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2.
What are the key properties of 4-isothiocyanatobutylsulfinylmethylbenzene?
4-isothiocyanatobutylsulfinylmethylbenzene has a molecular weight of 253.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatobutylsulfinylmethylbenzene is sourced from PubChem (CID 71603939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).