1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane

C12H23BrS — CID 65010119

IUPAC1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane
SMILESCC(C)SCC1(CBr)CCCCCC1
InChIInChI=1S/C12H23BrS/c1-11(2)14-10-12(9-13)7-5-3-4-6-8-12/h11H,3-10H2,1-2H3
InChIKeyCWKMYPAUDYBHPL-UHFFFAOYSA-N
MW279.29 g/mol
LogP4.86
Rot. Bonds4

About 1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane

1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane (PubChem CID 65010119) has the molecular formula C12H23BrS and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane
PubChem CID65010119
Molecular FormulaC12H23BrS
Molecular Weight279.29 g/mol
Exact Mass278.07
IUPAC Name1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane
SMILESCC(C)SCC1(CBr)CCCCCC1
InChIInChI=1S/C12H23BrS/c1-11(2)14-10-12(9-13)7-5-3-4-6-8-12/h11H,3-10H2,1-2H3
InChIKeyCWKMYPAUDYBHPL-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane (CID 65010119) is 1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane is CC(C)SCC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane?
The InChIKey is CWKMYPAUDYBHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrS/c1-11(2)14-10-12(9-13)7-5-3-4-6-8-12/h11H,3-10H2,1-2H3.
What are the key properties of 1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane?
1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane has a molecular weight of 279.29 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(propan-2-ylsulfanylmethyl)cycloheptane is sourced from PubChem (CID 65010119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).