1-(3-bromopropylsulfanyl)-2-methylpropane

C7H15BrS — CID 43445829

IUPAC1-(3-bromopropylsulfanyl)-2-methylpropane
SMILESCC(C)CSCCCBr
InChIInChI=1S/C7H15BrS/c1-7(2)6-9-5-3-4-8/h7H,3-6H2,1-2H3
InChIKeyVYJBXWLINMOCOS-UHFFFAOYSA-N
MW211.17 g/mol
LogP3.16
Rot. Bonds5

About 1-(3-bromopropylsulfanyl)-2-methylpropane

1-(3-bromopropylsulfanyl)-2-methylpropane (PubChem CID 43445829) has the molecular formula C7H15BrS and a molecular weight of 211.17 g/mol. Its IUPAC name is 1-(3-bromopropylsulfanyl)-2-methylpropane.

Molecular Properties

Compound Name1-(3-bromopropylsulfanyl)-2-methylpropane
PubChem CID43445829
Molecular FormulaC7H15BrS
Molecular Weight211.17 g/mol
Exact Mass210.01
IUPAC Name1-(3-bromopropylsulfanyl)-2-methylpropane
SMILESCC(C)CSCCCBr
InChIInChI=1S/C7H15BrS/c1-7(2)6-9-5-3-4-8/h7H,3-6H2,1-2H3
InChIKeyVYJBXWLINMOCOS-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 53.16
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'}

Analyze 1-(3-bromopropylsulfanyl)-2-methylpropane 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-(3-bromopropylsulfanyl)-2-methylpropane?
The IUPAC name of 1-(3-bromopropylsulfanyl)-2-methylpropane (CID 43445829) is 1-(3-bromopropylsulfanyl)-2-methylpropane.
What is the SMILES notation for 1-(3-bromopropylsulfanyl)-2-methylpropane?
The canonical SMILES for 1-(3-bromopropylsulfanyl)-2-methylpropane is CC(C)CSCCCBr.
What is the InChIKey of 1-(3-bromopropylsulfanyl)-2-methylpropane?
The InChIKey is VYJBXWLINMOCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrS/c1-7(2)6-9-5-3-4-8/h7H,3-6H2,1-2H3.
What are the key properties of 1-(3-bromopropylsulfanyl)-2-methylpropane?
1-(3-bromopropylsulfanyl)-2-methylpropane has a molecular weight of 211.17 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropylsulfanyl)-2-methylpropane is sourced from PubChem (CID 43445829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).