1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine

C12H18BrNS — CID 64613503

IUPAC1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)C(N)CSc1ccccc1Br
InChIInChI=1S/C12H18BrNS/c1-12(2,3)11(14)8-15-10-7-5-4-6-9(10)13/h4-7,11H,8,14H2,1-3H3
InChIKeyLTZLTVDIDLVDEK-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.91
Rot. Bonds3

About 1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine

1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine (PubChem CID 64613503) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine
PubChem CID64613503
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)C(N)CSc1ccccc1Br
InChIInChI=1S/C12H18BrNS/c1-12(2,3)11(14)8-15-10-7-5-4-6-9(10)13/h4-7,11H,8,14H2,1-3H3
InChIKeyLTZLTVDIDLVDEK-UHFFFAOYSA-N
XLogP3.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine (CID 64613503) is 1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine is CC(C)(C)C(N)CSc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine?
The InChIKey is LTZLTVDIDLVDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-12(2,3)11(14)8-15-10-7-5-4-6-9(10)13/h4-7,11H,8,14H2,1-3H3.
What are the key properties of 1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine?
1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine has a molecular weight of 288.25 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 64613503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).