2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide

C16H19NO2S2 — CID 71781684

IUPAC2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide
SMILESCc1ccsc1C(O)CNC(=O)CSCc1ccccc1
InChIInChI=1S/C16H19NO2S2/c1-12-7-8-21-16(12)14(18)9-17-15(19)11-20-10-13-5-3-2-4-6-13/h2-8,14,18H,9-11H2,1H3,(H,17,19)
InChIKeyIMRBXSMEFYCCDL-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.14
Rot. Bonds7

About 2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide

2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide (PubChem CID 71781684) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide
PubChem CID71781684
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Name2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide
SMILESCc1ccsc1C(O)CNC(=O)CSCc1ccccc1
InChIInChI=1S/C16H19NO2S2/c1-12-7-8-21-16(12)14(18)9-17-15(19)11-20-10-13-5-3-2-4-6-13/h2-8,14,18H,9-11H2,1H3,(H,17,19)
InChIKeyIMRBXSMEFYCCDL-UHFFFAOYSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide (CID 71781684) is 2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide is Cc1ccsc1C(O)CNC(=O)CSCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide?
The InChIKey is IMRBXSMEFYCCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-12-7-8-21-16(12)14(18)9-17-15(19)11-20-10-13-5-3-2-4-6-13/h2-8,14,18H,9-11H2,1H3,(H,17,19).
What are the key properties of 2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide?
2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide has a molecular weight of 321.47 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]acetamide is sourced from PubChem (CID 71781684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).