3,4,5-trichloro-N-(2-sulfanylethyl)benzamide

C9H8Cl3NOS — CID 154170548

IUPAC3,4,5-trichloro-N-(2-sulfanylethyl)benzamide
SMILESO=C(NCCS)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl3NOS/c10-6-3-5(4-7(11)8(6)12)9(14)13-1-2-15/h3-4,15H,1-2H2,(H,13,14)
InChIKeyMRPINLYTPGPSAX-UHFFFAOYSA-N
MW284.60 g/mol
LogP3.31
Rot. Bonds3

About 3,4,5-trichloro-N-(2-sulfanylethyl)benzamide

3,4,5-trichloro-N-(2-sulfanylethyl)benzamide (PubChem CID 154170548) has the molecular formula C9H8Cl3NOS and a molecular weight of 284.60 g/mol. Its IUPAC name is 3,4,5-trichloro-N-(2-sulfanylethyl)benzamide.

Molecular Properties

Compound Name3,4,5-trichloro-N-(2-sulfanylethyl)benzamide
PubChem CID154170548
Molecular FormulaC9H8Cl3NOS
Molecular Weight284.60 g/mol
Exact Mass282.94
IUPAC Name3,4,5-trichloro-N-(2-sulfanylethyl)benzamide
SMILESO=C(NCCS)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl3NOS/c10-6-3-5(4-7(11)8(6)12)9(14)13-1-2-15/h3-4,15H,1-2H2,(H,13,14)
InChIKeyMRPINLYTPGPSAX-UHFFFAOYSA-N
XLogP3.31
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.60
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-N-(2-sulfanylethyl)benzamide
CID 118586538
N-(2-acetamidoethyl)-3-amino-4,5-dichlorobenzamide
CID 61095227
3-amino-4,5-dichloro-N-(3-methylbutyl)benzamide
CID 61092538
3-iodo-N-(2-sulfanylethyl)benzamide
CID 130616001
3-amino-4,5-dichloro-N-hex-5-ynylbenzamide
CID 106208113
4-amino-3,5-dichloro-N-[4-(dimethylamino)butyl]benzamide
CID 82833147
2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65397171
2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide
CID 170601971
4-amino-3,5-dichloro-N-pentylbenzamide
CID 82786165
4-amino-3,5-dichloro-N-(2-cyanoethyl)benzamide
CID 82832483
3,5-dichloro-N-propylbenzamide
CID 2767298
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trichloro-N-(2-sulfanylethyl)benzamide?
The IUPAC name of 3,4,5-trichloro-N-(2-sulfanylethyl)benzamide (CID 154170548) is 3,4,5-trichloro-N-(2-sulfanylethyl)benzamide.
What is the SMILES notation for 3,4,5-trichloro-N-(2-sulfanylethyl)benzamide?
The canonical SMILES for 3,4,5-trichloro-N-(2-sulfanylethyl)benzamide is O=C(NCCS)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 3,4,5-trichloro-N-(2-sulfanylethyl)benzamide?
The InChIKey is MRPINLYTPGPSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3NOS/c10-6-3-5(4-7(11)8(6)12)9(14)13-1-2-15/h3-4,15H,1-2H2,(H,13,14).
What are the key properties of 3,4,5-trichloro-N-(2-sulfanylethyl)benzamide?
3,4,5-trichloro-N-(2-sulfanylethyl)benzamide has a molecular weight of 284.60 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichloro-N-(2-sulfanylethyl)benzamide is sourced from PubChem (CID 154170548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).