1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane

C13H25BrS — CID 65010068

IUPAC1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane
SMILESCCCCSCC1(CBr)CCCCCC1
InChIInChI=1S/C13H25BrS/c1-2-3-10-15-12-13(11-14)8-6-4-5-7-9-13/h2-12H2,1H3
InChIKeyUVSUIPKDGVJRII-UHFFFAOYSA-N
MW293.31 g/mol
LogP5.26
Rot. Bonds6

About 1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane

1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane (PubChem CID 65010068) has the molecular formula C13H25BrS and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane
PubChem CID65010068
Molecular FormulaC13H25BrS
Molecular Weight293.31 g/mol
Exact Mass292.09
IUPAC Name1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane
SMILESCCCCSCC1(CBr)CCCCCC1
InChIInChI=1S/C13H25BrS/c1-2-3-10-15-12-13(11-14)8-6-4-5-7-9-13/h2-12H2,1H3
InChIKeyUVSUIPKDGVJRII-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.31
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane (CID 65010068) is 1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane is CCCCSCC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane?
The InChIKey is UVSUIPKDGVJRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrS/c1-2-3-10-15-12-13(11-14)8-6-4-5-7-9-13/h2-12H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane?
1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane has a molecular weight of 293.31 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(butylsulfanylmethyl)cycloheptane is sourced from PubChem (CID 65010068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).