5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole

C19H28ClNS2 — CID 102061598

IUPAC5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole
SMILESCCCCCCCCCCCC1=NSC(c2ccc(Cl)cc2)S1
InChIInChI=1S/C19H28ClNS2/c1-2-3-4-5-6-7-8-9-10-11-18-21-23-19(22-18)16-12-14-17(20)15-13-16/h12-15,19H,2-11H2,1H3
InChIKeyGAKOMNBZFAKKGH-UHFFFAOYSA-N
MW370.03 g/mol
LogP8.05
Rot. Bonds11

About 5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole

5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole (PubChem CID 102061598) has the molecular formula C19H28ClNS2 and a molecular weight of 370.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole
PubChem CID102061598
Molecular FormulaC19H28ClNS2
Molecular Weight370.03 g/mol
Exact Mass369.14
IUPAC Name5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole
SMILESCCCCCCCCCCCC1=NSC(c2ccc(Cl)cc2)S1
InChIInChI=1S/C19H28ClNS2/c1-2-3-4-5-6-7-8-9-10-11-18-21-23-19(22-18)16-12-14-17(20)15-13-16/h12-15,19H,2-11H2,1H3
InChIKeyGAKOMNBZFAKKGH-UHFFFAOYSA-N
XLogP8.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.03
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole?
The IUPAC name of 5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole (CID 102061598) is 5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole is CCCCCCCCCCCC1=NSC(c2ccc(Cl)cc2)S1.
What is the InChIKey of 5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole?
The InChIKey is GAKOMNBZFAKKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNS2/c1-2-3-4-5-6-7-8-9-10-11-18-21-23-19(22-18)16-12-14-17(20)15-13-16/h12-15,19H,2-11H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole?
5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole has a molecular weight of 370.03 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-undecyl-1,4,2-dithiazole is sourced from PubChem (CID 102061598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).