(2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide

C19H21ClFNOS2 — CID 126031948

IUPAC(2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C19H21ClFNOS2/c1-14(25-12-15-6-3-2-4-7-15)19(23)22-10-11-24-13-16-17(20)8-5-9-18(16)21/h2-9,14H,10-13H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyQBQYTLLKYMZPOU-AWEZNQCLSA-N
MW397.97 g/mol
LogP5.15
Rot. Bonds9

About (2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide

(2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide (PubChem CID 126031948) has the molecular formula C19H21ClFNOS2 and a molecular weight of 397.97 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide
PubChem CID126031948
Molecular FormulaC19H21ClFNOS2
Molecular Weight397.97 g/mol
Exact Mass397.07
IUPAC Name(2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C19H21ClFNOS2/c1-14(25-12-15-6-3-2-4-7-15)19(23)22-10-11-24-13-16-17(20)8-5-9-18(16)21/h2-9,14H,10-13H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyQBQYTLLKYMZPOU-AWEZNQCLSA-N
XLogP5.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.97
LogP ≤ 55.15
H-Bond Donors ≤ 51
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 (2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide (CID 126031948) is (2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide is C[C@H](SCc1ccccc1)C(=O)NCCSCc1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide?
The InChIKey is QBQYTLLKYMZPOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21ClFNOS2/c1-14(25-12-15-6-3-2-4-7-15)19(23)22-10-11-24-13-16-17(20)8-5-9-18(16)21/h2-9,14H,10-13H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide?
(2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide has a molecular weight of 397.97 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide is sourced from PubChem (CID 126031948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).