2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine

C13H19BrN2S — CID 64628826

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine
SMILESCC1(C)CCC(N)C(Sc2ccc(Br)cn2)C1
InChIInChI=1S/C13H19BrN2S/c1-13(2)6-5-10(15)11(7-13)17-12-4-3-9(14)8-16-12/h3-4,8,10-11H,5-7,15H2,1-2H3
InChIKeyLBUMUBCQSMOPHM-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.84
Rot. Bonds2

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine

2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine (PubChem CID 64628826) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine
PubChem CID64628826
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine
SMILESCC1(C)CCC(N)C(Sc2ccc(Br)cn2)C1
InChIInChI=1S/C13H19BrN2S/c1-13(2)6-5-10(15)11(7-13)17-12-4-3-9(14)8-16-12/h3-4,8,10-11H,5-7,15H2,1-2H3
InChIKeyLBUMUBCQSMOPHM-UHFFFAOYSA-N
XLogP3.84
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine (CID 64628826) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine is CC1(C)CCC(N)C(Sc2ccc(Br)cn2)C1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine?
The InChIKey is LBUMUBCQSMOPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-13(2)6-5-10(15)11(7-13)17-12-4-3-9(14)8-16-12/h3-4,8,10-11H,5-7,15H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine?
2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine has a molecular weight of 315.28 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-4,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 64628826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).