2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide

C17H16ClNOS3 — CID 2819052

IUPAC2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H16ClNOS3/c18-13-3-7-15(8-4-13)23-11-16(20)19-14-5-1-12(2-6-14)17-21-9-10-22-17/h1-8,17H,9-11H2,(H,19,20)
InChIKeyDPWSAMQHLDUQEG-UHFFFAOYSA-N
MW381.98 g/mol
LogP5.55
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide (PubChem CID 2819052) has the molecular formula C17H16ClNOS3 and a molecular weight of 381.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide
PubChem CID2819052
Molecular FormulaC17H16ClNOS3
Molecular Weight381.98 g/mol
Exact Mass381.01
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H16ClNOS3/c18-13-3-7-15(8-4-13)23-11-16(20)19-14-5-1-12(2-6-14)17-21-9-10-22-17/h1-8,17H,9-11H2,(H,19,20)
InChIKeyDPWSAMQHLDUQEG-UHFFFAOYSA-N
XLogP5.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.98
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide (CID 2819052) is 2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide is O=C(CSc1ccc(Cl)cc1)Nc1ccc(C2SCCS2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide?
The InChIKey is DPWSAMQHLDUQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS3/c18-13-3-7-15(8-4-13)23-11-16(20)19-14-5-1-12(2-6-14)17-21-9-10-22-17/h1-8,17H,9-11H2,(H,19,20).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide has a molecular weight of 381.98 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 2819052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).