2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine

C14H20BrNS — CID 64634756

IUPAC2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine
SMILESCCC1CCC(N)C(Sc2cccc(Br)c2)C1
InChIInChI=1S/C14H20BrNS/c1-2-10-6-7-13(16)14(8-10)17-12-5-3-4-11(15)9-12/h3-5,9-10,13-14H,2,6-8,16H2,1H3
InChIKeyJFJMWCSFBMWCSZ-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.45
Rot. Bonds3

About 2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine

2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine (PubChem CID 64634756) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine
PubChem CID64634756
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC Name2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine
SMILESCCC1CCC(N)C(Sc2cccc(Br)c2)C1
InChIInChI=1S/C14H20BrNS/c1-2-10-6-7-13(16)14(8-10)17-12-5-3-4-11(15)9-12/h3-5,9-10,13-14H,2,6-8,16H2,1H3
InChIKeyJFJMWCSFBMWCSZ-UHFFFAOYSA-N
XLogP4.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine (CID 64634756) is 2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine is CCC1CCC(N)C(Sc2cccc(Br)c2)C1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine?
The InChIKey is JFJMWCSFBMWCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-2-10-6-7-13(16)14(8-10)17-12-5-3-4-11(15)9-12/h3-5,9-10,13-14H,2,6-8,16H2,1H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine?
2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine has a molecular weight of 314.29 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-4-ethylcyclohexan-1-amine is sourced from PubChem (CID 64634756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).