1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane

C12H23BrS — CID 65010506

IUPAC1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane
SMILESCCCSCC1(CBr)CCCCCC1
InChIInChI=1S/C12H23BrS/c1-2-9-14-11-12(10-13)7-5-3-4-6-8-12/h2-11H2,1H3
InChIKeyFUCYCJSGDLBBRS-UHFFFAOYSA-N
MW279.29 g/mol
LogP4.87
Rot. Bonds5

About 1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane

1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane (PubChem CID 65010506) has the molecular formula C12H23BrS and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane
PubChem CID65010506
Molecular FormulaC12H23BrS
Molecular Weight279.29 g/mol
Exact Mass278.07
IUPAC Name1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane
SMILESCCCSCC1(CBr)CCCCCC1
InChIInChI=1S/C12H23BrS/c1-2-9-14-11-12(10-13)7-5-3-4-6-8-12/h2-11H2,1H3
InChIKeyFUCYCJSGDLBBRS-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 54.87
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-(propylsulfanylmethyl)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane (CID 65010506) is 1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane is CCCSCC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane?
The InChIKey is FUCYCJSGDLBBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrS/c1-2-9-14-11-12(10-13)7-5-3-4-6-8-12/h2-11H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane?
1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane has a molecular weight of 279.29 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(propylsulfanylmethyl)cycloheptane is sourced from PubChem (CID 65010506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).