(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide

C16H16BrNOS — CID 1095209

IUPAC(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H16BrNOS/c1-12(20-11-13-6-3-2-4-7-13)16(19)18-15-9-5-8-14(17)10-15/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeySURJQHVSOIPGRV-LBPRGKRZSA-N
MW350.28 g/mol
LogP4.71
Rot. Bonds5

About (2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide

(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide (PubChem CID 1095209) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide
PubChem CID1095209
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H16BrNOS/c1-12(20-11-13-6-3-2-4-7-13)16(19)18-15-9-5-8-14(17)10-15/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeySURJQHVSOIPGRV-LBPRGKRZSA-N
XLogP4.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide
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2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 18153408
2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)propanamide
CID 17297257
(2R)-2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)propanamide
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(2R)-N-(3-bromophenyl)-2-methylbutanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide (CID 1095209) is (2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide is C[C@H](SCc1ccccc1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide?
The InChIKey is SURJQHVSOIPGRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-12(20-11-13-6-3-2-4-7-13)16(19)18-15-9-5-8-14(17)10-15/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide?
(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide has a molecular weight of 350.28 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide is sourced from PubChem (CID 1095209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).