1-decyl-4-isothiocyanatobenzene

C17H25NS — CID 590739

IUPAC1-decyl-4-isothiocyanatobenzene
SMILESCCCCCCCCCCc1ccc(N=C=S)cc1
InChIInChI=1S/C17H25NS/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)18-15-19/h11-14H,2-10H2,1H3
InChIKeyKLRFMWXUZQXOFA-UHFFFAOYSA-N
MW275.46 g/mol
LogP6.10
Rot. Bonds10

About 1-decyl-4-isothiocyanatobenzene

1-decyl-4-isothiocyanatobenzene (PubChem CID 590739) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is 1-decyl-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-decyl-4-isothiocyanatobenzene
PubChem CID590739
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC Name1-decyl-4-isothiocyanatobenzene
SMILESCCCCCCCCCCc1ccc(N=C=S)cc1
InChIInChI=1S/C17H25NS/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)18-15-19/h11-14H,2-10H2,1H3
InChIKeyKLRFMWXUZQXOFA-UHFFFAOYSA-N
XLogP6.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.46
LogP ≤ 56.10
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-decyl-4-isothiocyanatobenzene?
The IUPAC name of 1-decyl-4-isothiocyanatobenzene (CID 590739) is 1-decyl-4-isothiocyanatobenzene.
What is the SMILES notation for 1-decyl-4-isothiocyanatobenzene?
The canonical SMILES for 1-decyl-4-isothiocyanatobenzene is CCCCCCCCCCc1ccc(N=C=S)cc1.
What is the InChIKey of 1-decyl-4-isothiocyanatobenzene?
The InChIKey is KLRFMWXUZQXOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)18-15-19/h11-14H,2-10H2,1H3.
What are the key properties of 1-decyl-4-isothiocyanatobenzene?
1-decyl-4-isothiocyanatobenzene has a molecular weight of 275.46 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-4-isothiocyanatobenzene is sourced from PubChem (CID 590739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).