1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene

C12H15NOS2 — CID 155510853

IUPAC1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene
SMILESCc1ccccc1S(=O)CCCCN=C=S
InChIInChI=1S/C12H15NOS2/c1-11-6-2-3-7-12(11)16(14)9-5-4-8-13-10-15/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyAOPHRDOQRGDKDJ-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.99
Rot. Bonds6

About 1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene

1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene (PubChem CID 155510853) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene
PubChem CID155510853
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene
SMILESCc1ccccc1S(=O)CCCCN=C=S
InChIInChI=1S/C12H15NOS2/c1-11-6-2-3-7-12(11)16(14)9-5-4-8-13-10-15/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyAOPHRDOQRGDKDJ-UHFFFAOYSA-N
XLogP2.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.99
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 1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene?
The IUPAC name of 1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene (CID 155510853) is 1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene.
What is the SMILES notation for 1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene?
The canonical SMILES for 1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene is Cc1ccccc1S(=O)CCCCN=C=S.
What is the InChIKey of 1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene?
The InChIKey is AOPHRDOQRGDKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-11-6-2-3-7-12(11)16(14)9-5-4-8-13-10-15/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of 1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene?
1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene has a molecular weight of 253.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isothiocyanatobutylsulfinyl)-2-methylbenzene is sourced from PubChem (CID 155510853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).