3-dodecyl-1,2,3-benzodithiazole

C18H29NS2 — CID 57005164

IUPAC3-dodecyl-1,2,3-benzodithiazole
SMILESCCCCCCCCCCCCN1SSc2ccccc21
InChIInChI=1S/C18H29NS2/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(17)20-21-19/h11-12,14-15H,2-10,13,16H2,1H3
InChIKeyNAVFOZPGKAHDCM-UHFFFAOYSA-N
MW323.57 g/mol
LogP7.08
Rot. Bonds11

About 3-dodecyl-1,2,3-benzodithiazole

3-dodecyl-1,2,3-benzodithiazole (PubChem CID 57005164) has the molecular formula C18H29NS2 and a molecular weight of 323.57 g/mol. Its IUPAC name is 3-dodecyl-1,2,3-benzodithiazole.

Molecular Properties

Compound Name3-dodecyl-1,2,3-benzodithiazole
PubChem CID57005164
Molecular FormulaC18H29NS2
Molecular Weight323.57 g/mol
Exact Mass323.17
IUPAC Name3-dodecyl-1,2,3-benzodithiazole
SMILESCCCCCCCCCCCCN1SSc2ccccc21
InChIInChI=1S/C18H29NS2/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(17)20-21-19/h11-12,14-15H,2-10,13,16H2,1H3
InChIKeyNAVFOZPGKAHDCM-UHFFFAOYSA-N
XLogP7.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-nonyl-1,3,2-benzodithiazole
CID 10379010
S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine
CID 155319447
3-hexyl-2H-1,3-benzothiazole-2-thiol
CID 54483251
5-methyl-10-octadecylphenazine
CID 10813380
2-methylidene-1,3-dioctylbenzimidazole
CID 168986251
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
2-bromo-1,3-dihexadecyl-2H-benzimidazole
CID 175104565
10-butylphenothiazine;propane
CID 177020956
1-bromo-10-dodecylphenothiazine
CID 175144859
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
decane;phthalic acid
CID 158763790
1-methyl-3-nonyl-2H-benzimidazole
CID 138678028

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-1,2,3-benzodithiazole?
The IUPAC name of 3-dodecyl-1,2,3-benzodithiazole (CID 57005164) is 3-dodecyl-1,2,3-benzodithiazole.
What is the SMILES notation for 3-dodecyl-1,2,3-benzodithiazole?
The canonical SMILES for 3-dodecyl-1,2,3-benzodithiazole is CCCCCCCCCCCCN1SSc2ccccc21.
What is the InChIKey of 3-dodecyl-1,2,3-benzodithiazole?
The InChIKey is NAVFOZPGKAHDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS2/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(17)20-21-19/h11-12,14-15H,2-10,13,16H2,1H3.
What are the key properties of 3-dodecyl-1,2,3-benzodithiazole?
3-dodecyl-1,2,3-benzodithiazole has a molecular weight of 323.57 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-1,2,3-benzodithiazole is sourced from PubChem (CID 57005164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).