N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide

C20H21Cl2NOS — CID 138728516

About N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide

N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide (PubChem CID 138728516) has the molecular formula C20H21Cl2NOS and a molecular weight of 394.37 g/mol. Its IUPAC name is N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide.

Molecular Properties

• Compound Name: N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide
• PubChem CID: 138728516
• Molecular Formula: C20H21Cl2NOS
• Molecular Weight: 394.37 g/mol
• Exact Mass: 393.07
• IUPAC Name: N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide
• SMILES: O=CNCCSCC1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
• InChI: InChI=1S/C20H21Cl2NOS/c21-19-8-6-14(11-20(19)22)17-7-5-15(12-25-10-9-23-13-24)16-3-1-2-4-18(16)17/h1-4,6,8,11,13,15,17H,5,7,9-10,12H2,(H,23,24)/t15?,17-/m0/s1
• InChIKey: XSPPYSYYTWBFNF-LWKPJOBUSA-N
• XLogP: 5.48
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.37
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide?

The IUPAC name of N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide (CID 138728516) is N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide.

What is the SMILES notation for N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide?

The canonical SMILES for N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide is O=CNCCSCC1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.

What is the InChIKey of N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide?

The InChIKey is XSPPYSYYTWBFNF-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H21Cl2NOS/c21-19-8-6-14(11-20(19)22)17-7-5-15(12-25-10-9-23-13-24)16-3-1-2-4-18(16)17/h1-4,6,8,11,13,15,17H,5,7,9-10,12H2,(H,23,24)/t15?,17-/m0/s1.

What are the key properties of N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide?

N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide has a molecular weight of 394.37 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfanyl]ethyl]formamide is sourced from PubChem (CID 138728516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).