4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane

C7H15BrS2 — CID 19979160

IUPAC4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane
SMILESCSC(CC(C)CBr)SC
InChIInChI=1S/C7H15BrS2/c1-6(5-8)4-7(9-2)10-3/h6-7H,4-5H2,1-3H3
InChIKeyMKVHJHGZJVZJAL-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.46
Rot. Bonds5

About 4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane

4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane (PubChem CID 19979160) has the molecular formula C7H15BrS2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane.

Molecular Properties

Compound Name4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane
PubChem CID19979160
Molecular FormulaC7H15BrS2
Molecular Weight243.23 g/mol
Exact Mass241.98
IUPAC Name4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane
SMILESCSC(CC(C)CBr)SC
InChIInChI=1S/C7H15BrS2/c1-6(5-8)4-7(9-2)10-3/h6-7H,4-5H2,1-3H3
InChIKeyMKVHJHGZJVZJAL-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane?
The IUPAC name of 4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane (CID 19979160) is 4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane.
What is the SMILES notation for 4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane?
The canonical SMILES for 4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane is CSC(CC(C)CBr)SC.
What is the InChIKey of 4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane?
The InChIKey is MKVHJHGZJVZJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrS2/c1-6(5-8)4-7(9-2)10-3/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane?
4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane has a molecular weight of 243.23 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1,1-bis(methylsulfanyl)butane is sourced from PubChem (CID 19979160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).