N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide

C21H25NO2S2 — CID 27843194

IUPACN-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)Nc2cccc(C3SCCCS3)c2)cc1
InChIInChI=1S/C21H25NO2S2/c1-15(2)16-7-9-19(10-8-16)24-14-20(23)22-18-6-3-5-17(13-18)21-25-11-4-12-26-21/h3,5-10,13,15,21H,4,11-12,14H2,1-2H3,(H,22,23)
InChIKeyKKUKFJXFPVBIJB-UHFFFAOYSA-N
MW387.57 g/mol
LogP5.70
Rot. Bonds6

About N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide

N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 27843194) has the molecular formula C21H25NO2S2 and a molecular weight of 387.57 g/mol. Its IUPAC name is N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID27843194
Molecular FormulaC21H25NO2S2
Molecular Weight387.57 g/mol
Exact Mass387.13
IUPAC NameN-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)Nc2cccc(C3SCCCS3)c2)cc1
InChIInChI=1S/C21H25NO2S2/c1-15(2)16-7-9-19(10-8-16)24-14-20(23)22-18-6-3-5-17(13-18)21-25-11-4-12-26-21/h3,5-10,13,15,21H,4,11-12,14H2,1-2H3,(H,22,23)
InChIKeyKKUKFJXFPVBIJB-UHFFFAOYSA-N
XLogP5.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-dithian-2-yl)phenyl]-2-methoxyacetamide
CID 32967833
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 26380529
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(3-sulfamoylphenyl)acetamide
CID 34752593
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide
CID 30274248
N-(3-cyanophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 798498
N-(3-ethynylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 46420198
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(3-fluoro-4-methylphenyl)acetamide
CID 60594803
N-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 35828015
N-(3-carbamothioylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 39158644
N-[3-(1,3-dithian-2-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 27843051
N-[4-(difluoromethoxy)phenyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7603238
N-(3-chlorophenyl)-2-[4-[(1R)-1-hydroxyethyl]phenoxy]acetamide
CID 63364131

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide (CID 27843194) is N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide is CC(C)c1ccc(OCC(=O)Nc2cccc(C3SCCCS3)c2)cc1.
What is the InChIKey of N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is KKUKFJXFPVBIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S2/c1-15(2)16-7-9-19(10-8-16)24-14-20(23)22-18-6-3-5-17(13-18)21-25-11-4-12-26-21/h3,5-10,13,15,21H,4,11-12,14H2,1-2H3,(H,22,23).
What are the key properties of N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide?
N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 387.57 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 27843194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).