1-isothiocyanato-2-oct-1-ynylbenzene

C15H17NS — CID 102468421

IUPAC1-isothiocyanato-2-oct-1-ynylbenzene
SMILESCCCCCCC#Cc1ccccc1N=C=S
InChIInChI=1S/C15H17NS/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(14)16-13-17/h8-9,11-12H,2-6H2,1H3
InChIKeyIGHFTAICIAIXKO-UHFFFAOYSA-N
MW243.38 g/mol
LogP4.74
Rot. Bonds5

About 1-isothiocyanato-2-oct-1-ynylbenzene

1-isothiocyanato-2-oct-1-ynylbenzene (PubChem CID 102468421) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-isothiocyanato-2-oct-1-ynylbenzene.

Molecular Properties

Compound Name1-isothiocyanato-2-oct-1-ynylbenzene
PubChem CID102468421
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name1-isothiocyanato-2-oct-1-ynylbenzene
SMILESCCCCCCC#Cc1ccccc1N=C=S
InChIInChI=1S/C15H17NS/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(14)16-13-17/h8-9,11-12H,2-6H2,1H3
InChIKeyIGHFTAICIAIXKO-UHFFFAOYSA-N
XLogP4.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2-oct-1-ynylbenzene?
The IUPAC name of 1-isothiocyanato-2-oct-1-ynylbenzene (CID 102468421) is 1-isothiocyanato-2-oct-1-ynylbenzene.
What is the SMILES notation for 1-isothiocyanato-2-oct-1-ynylbenzene?
The canonical SMILES for 1-isothiocyanato-2-oct-1-ynylbenzene is CCCCCCC#Cc1ccccc1N=C=S.
What is the InChIKey of 1-isothiocyanato-2-oct-1-ynylbenzene?
The InChIKey is IGHFTAICIAIXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(14)16-13-17/h8-9,11-12H,2-6H2,1H3.
What are the key properties of 1-isothiocyanato-2-oct-1-ynylbenzene?
1-isothiocyanato-2-oct-1-ynylbenzene has a molecular weight of 243.38 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-oct-1-ynylbenzene is sourced from PubChem (CID 102468421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).