5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol

C14H22BrNOS — CID 64819935

IUPAC5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol
SMILESCCNC(C)(CO)CCCSc1ccccc1Br
InChIInChI=1S/C14H22BrNOS/c1-3-16-14(2,11-17)9-6-10-18-13-8-5-4-7-12(13)15/h4-5,7-8,16-17H,3,6,9-11H2,1-2H3
InChIKeyJLKHWJUUOMSNKZ-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.68
Rot. Bonds8

About 5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol

5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol (PubChem CID 64819935) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol.

Molecular Properties

Compound Name5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol
PubChem CID64819935
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol
SMILESCCNC(C)(CO)CCCSc1ccccc1Br
InChIInChI=1S/C14H22BrNOS/c1-3-16-14(2,11-17)9-6-10-18-13-8-5-4-7-12(13)15/h4-5,7-8,16-17H,3,6,9-11H2,1-2H3
InChIKeyJLKHWJUUOMSNKZ-UHFFFAOYSA-N
XLogP3.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol?
The IUPAC name of 5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol (CID 64819935) is 5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol.
What is the SMILES notation for 5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol?
The canonical SMILES for 5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol is CCNC(C)(CO)CCCSc1ccccc1Br.
What is the InChIKey of 5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol?
The InChIKey is JLKHWJUUOMSNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-3-16-14(2,11-17)9-6-10-18-13-8-5-4-7-12(13)15/h4-5,7-8,16-17H,3,6,9-11H2,1-2H3.
What are the key properties of 5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol?
5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol has a molecular weight of 332.31 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol is sourced from PubChem (CID 64819935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).