1-bromo-10-isothiocyanatodecane

C11H20BrNS — CID 23074218

IUPAC1-bromo-10-isothiocyanatodecane
SMILESS=C=NCCCCCCCCCCBr
InChIInChI=1S/C11H20BrNS/c12-9-7-5-3-1-2-4-6-8-10-13-11-14/h1-10H2
InChIKeyNOBTYHSCMWOJDE-UHFFFAOYSA-N
MW278.26 g/mol
LogP4.60
Rot. Bonds10

About 1-bromo-10-isothiocyanatodecane

1-bromo-10-isothiocyanatodecane (PubChem CID 23074218) has the molecular formula C11H20BrNS and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-bromo-10-isothiocyanatodecane.

Molecular Properties

Compound Name1-bromo-10-isothiocyanatodecane
PubChem CID23074218
Molecular FormulaC11H20BrNS
Molecular Weight278.26 g/mol
Exact Mass277.05
IUPAC Name1-bromo-10-isothiocyanatodecane
SMILESS=C=NCCCCCCCCCCBr
InChIInChI=1S/C11H20BrNS/c12-9-7-5-3-1-2-4-6-8-10-13-11-14/h1-10H2
InChIKeyNOBTYHSCMWOJDE-UHFFFAOYSA-N
XLogP4.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-bromo-10-isothiocyanatodecane?
The IUPAC name of 1-bromo-10-isothiocyanatodecane (CID 23074218) is 1-bromo-10-isothiocyanatodecane.
What is the SMILES notation for 1-bromo-10-isothiocyanatodecane?
The canonical SMILES for 1-bromo-10-isothiocyanatodecane is S=C=NCCCCCCCCCCBr.
What is the InChIKey of 1-bromo-10-isothiocyanatodecane?
The InChIKey is NOBTYHSCMWOJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNS/c12-9-7-5-3-1-2-4-6-8-10-13-11-14/h1-10H2.
What are the key properties of 1-bromo-10-isothiocyanatodecane?
1-bromo-10-isothiocyanatodecane has a molecular weight of 278.26 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-10-isothiocyanatodecane is sourced from PubChem (CID 23074218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).