6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine

C14H20BrNS — CID 79847622

IUPAC6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCC(Sc2cccc(Br)c2)C1N
InChIInChI=1S/C14H20BrNS/c1-14(2)8-4-7-12(13(14)16)17-11-6-3-5-10(15)9-11/h3,5-6,9,12-13H,4,7-8,16H2,1-2H3
InChIKeyCZFZQQMTBJSSBF-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.45
Rot. Bonds2

About 6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine

6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine (PubChem CID 79847622) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is 6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine
PubChem CID79847622
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC Name6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCC(Sc2cccc(Br)c2)C1N
InChIInChI=1S/C14H20BrNS/c1-14(2)8-4-7-12(13(14)16)17-11-6-3-5-10(15)9-11/h3,5-6,9,12-13H,4,7-8,16H2,1-2H3
InChIKeyCZFZQQMTBJSSBF-UHFFFAOYSA-N
XLogP4.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine?
The IUPAC name of 6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine (CID 79847622) is 6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine.
What is the SMILES notation for 6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine?
The canonical SMILES for 6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine is CC1(C)CCCC(Sc2cccc(Br)c2)C1N.
What is the InChIKey of 6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine?
The InChIKey is CZFZQQMTBJSSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-14(2)8-4-7-12(13(14)16)17-11-6-3-5-10(15)9-11/h3,5-6,9,12-13H,4,7-8,16H2,1-2H3.
What are the key properties of 6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine?
6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine has a molecular weight of 314.29 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine is sourced from PubChem (CID 79847622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).