2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide

C18H21NO2S — CID 39000097

IUPAC2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide
SMILESCC(C)OC1=CC=CC=C1NC(=O)CSCC2=CC=CC=C2
InChIInChI=1S/C18H21NO2S/c1-14(2)21-17-11-7-6-10-16(17)19-18(20)13-22-12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,19,20)
InChIKeyLISPXZWNGCKTCF-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.00
Rot. Bonds7

About 2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide

2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide (PubChem CID 39000097) has the molecular formula C18H21NO2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide
PubChem CID39000097
Molecular FormulaC18H21NO2S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide
SMILESCC(C)OC1=CC=CC=C1NC(=O)CSCC2=CC=CC=C2
InChIInChI=1S/C18H21NO2S/c1-14(2)21-17-11-7-6-10-16(17)19-18(20)13-22-12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,19,20)
InChIKeyLISPXZWNGCKTCF-UHFFFAOYSA-N
XLogP4.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity329

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide (CID 39000097) is 2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide is CC(C)OC1=CC=CC=C1NC(=O)CSCC2=CC=CC=C2.
What is the InChIKey of 2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide?
The InChIKey is LISPXZWNGCKTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-14(2)21-17-11-7-6-10-16(17)19-18(20)13-22-12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,19,20).
What are the key properties of 2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide?
2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide has a molecular weight of 315.40 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 39000097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).