1-bromo-2-methyl-3-propan-2-ylsulfanylpropane

C7H15BrS — CID 64996086

IUPAC1-bromo-2-methyl-3-propan-2-ylsulfanylpropane
SMILESCC(CBr)CSC(C)C
InChIInChI=1S/C7H15BrS/c1-6(2)9-5-7(3)4-8/h6-7H,4-5H2,1-3H3
InChIKeyDLRMRIJMXQMOPW-UHFFFAOYSA-N
MW211.17 g/mol
LogP3.16
Rot. Bonds4

About 1-bromo-2-methyl-3-propan-2-ylsulfanylpropane

1-bromo-2-methyl-3-propan-2-ylsulfanylpropane (PubChem CID 64996086) has the molecular formula C7H15BrS and a molecular weight of 211.17 g/mol. Its IUPAC name is 1-bromo-2-methyl-3-propan-2-ylsulfanylpropane.

Molecular Properties

Compound Name1-bromo-2-methyl-3-propan-2-ylsulfanylpropane
PubChem CID64996086
Molecular FormulaC7H15BrS
Molecular Weight211.17 g/mol
Exact Mass210.01
IUPAC Name1-bromo-2-methyl-3-propan-2-ylsulfanylpropane
SMILESCC(CBr)CSC(C)C
InChIInChI=1S/C7H15BrS/c1-6(2)9-5-7(3)4-8/h6-7H,4-5H2,1-3H3
InChIKeyDLRMRIJMXQMOPW-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-3-propan-2-ylsulfanylpropane?
The IUPAC name of 1-bromo-2-methyl-3-propan-2-ylsulfanylpropane (CID 64996086) is 1-bromo-2-methyl-3-propan-2-ylsulfanylpropane.
What is the SMILES notation for 1-bromo-2-methyl-3-propan-2-ylsulfanylpropane?
The canonical SMILES for 1-bromo-2-methyl-3-propan-2-ylsulfanylpropane is CC(CBr)CSC(C)C.
What is the InChIKey of 1-bromo-2-methyl-3-propan-2-ylsulfanylpropane?
The InChIKey is DLRMRIJMXQMOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrS/c1-6(2)9-5-7(3)4-8/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-bromo-2-methyl-3-propan-2-ylsulfanylpropane?
1-bromo-2-methyl-3-propan-2-ylsulfanylpropane has a molecular weight of 211.17 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-3-propan-2-ylsulfanylpropane is sourced from PubChem (CID 64996086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).