2-bromo-1-isothiocyanatopentane

C6H10BrNS — CID 175174970

IUPAC2-bromo-1-isothiocyanatopentane
SMILESCCCC(Br)CN=C=S
InChIInChI=1S/C6H10BrNS/c1-2-3-6(7)4-8-5-9/h6H,2-4H2,1H3
InChIKeyIIRNSBISVLZEAW-UHFFFAOYSA-N
MW208.12 g/mol
LogP2.65
Rot. Bonds4

About 2-bromo-1-isothiocyanatopentane

2-bromo-1-isothiocyanatopentane (PubChem CID 175174970) has the molecular formula C6H10BrNS and a molecular weight of 208.12 g/mol. Its IUPAC name is 2-bromo-1-isothiocyanatopentane.

Molecular Properties

Compound Name2-bromo-1-isothiocyanatopentane
PubChem CID175174970
Molecular FormulaC6H10BrNS
Molecular Weight208.12 g/mol
Exact Mass206.97
IUPAC Name2-bromo-1-isothiocyanatopentane
SMILESCCCC(Br)CN=C=S
InChIInChI=1S/C6H10BrNS/c1-2-3-6(7)4-8-5-9/h6H,2-4H2,1H3
InChIKeyIIRNSBISVLZEAW-UHFFFAOYSA-N
XLogP2.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.12
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-bromo-1-isothiocyanatopentane?
The IUPAC name of 2-bromo-1-isothiocyanatopentane (CID 175174970) is 2-bromo-1-isothiocyanatopentane.
What is the SMILES notation for 2-bromo-1-isothiocyanatopentane?
The canonical SMILES for 2-bromo-1-isothiocyanatopentane is CCCC(Br)CN=C=S.
What is the InChIKey of 2-bromo-1-isothiocyanatopentane?
The InChIKey is IIRNSBISVLZEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNS/c1-2-3-6(7)4-8-5-9/h6H,2-4H2,1H3.
What are the key properties of 2-bromo-1-isothiocyanatopentane?
2-bromo-1-isothiocyanatopentane has a molecular weight of 208.12 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-isothiocyanatopentane is sourced from PubChem (CID 175174970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).