(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide

C14H20BrNOS — CID 95155457

IUPAC(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide
SMILESC[C@H](SCc1ccccc1Br)C(=O)NC(C)(C)C
InChIInChI=1S/C14H20BrNOS/c1-10(13(17)16-14(2,3)4)18-9-11-7-5-6-8-12(11)15/h5-8,10H,9H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyLVEJYTZYDIIYKO-JTQLQIEISA-N
MW330.29 g/mol
LogP3.99
Rot. Bonds4

About (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide

(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide (PubChem CID 95155457) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide
PubChem CID95155457
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide
SMILESC[C@H](SCc1ccccc1Br)C(=O)NC(C)(C)C
InChIInChI=1S/C14H20BrNOS/c1-10(13(17)16-14(2,3)4)18-9-11-7-5-6-8-12(11)15/h5-8,10H,9H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyLVEJYTZYDIIYKO-JTQLQIEISA-N
XLogP3.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide?
The IUPAC name of (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide (CID 95155457) is (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide.
What is the SMILES notation for (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide?
The canonical SMILES for (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide is C[C@H](SCc1ccccc1Br)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide?
The InChIKey is LVEJYTZYDIIYKO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-10(13(17)16-14(2,3)4)18-9-11-7-5-6-8-12(11)15/h5-8,10H,9H2,1-4H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide?
(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide has a molecular weight of 330.29 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide is sourced from PubChem (CID 95155457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).