1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane

C9H19BrS — CID 65000325

IUPAC1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane
SMILESCC(C)CSCC(C)(C)CBr
InChIInChI=1S/C9H19BrS/c1-8(2)5-11-7-9(3,4)6-10/h8H,5-7H2,1-4H3
InChIKeyXHAPSVVDOYKHGE-UHFFFAOYSA-N
MW239.22 g/mol
LogP3.80
Rot. Bonds5

About 1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane

1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane (PubChem CID 65000325) has the molecular formula C9H19BrS and a molecular weight of 239.22 g/mol. Its IUPAC name is 1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane.

Molecular Properties

Compound Name1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane
PubChem CID65000325
Molecular FormulaC9H19BrS
Molecular Weight239.22 g/mol
Exact Mass238.04
IUPAC Name1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane
SMILESCC(C)CSCC(C)(C)CBr
InChIInChI=1S/C9H19BrS/c1-8(2)5-11-7-9(3,4)6-10/h8H,5-7H2,1-4H3
InChIKeyXHAPSVVDOYKHGE-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 53.80
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-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane?
The IUPAC name of 1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane (CID 65000325) is 1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane.
What is the SMILES notation for 1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane?
The canonical SMILES for 1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane is CC(C)CSCC(C)(C)CBr.
What is the InChIKey of 1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane?
The InChIKey is XHAPSVVDOYKHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrS/c1-8(2)5-11-7-9(3,4)6-10/h8H,5-7H2,1-4H3.
What are the key properties of 1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane?
1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane has a molecular weight of 239.22 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2-dimethyl-3-(2-methylpropylsulfanyl)propane is sourced from PubChem (CID 65000325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).