1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole

C19H31NS3 — CID 177311385

IUPAC1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole
SMILESCCCCCCCCCCCCSS1(S)C=Nc2ccccc21
InChIInChI=1S/C19H31NS3/c1-2-3-4-5-6-7-8-9-10-13-16-22-23(21)17-20-18-14-11-12-15-19(18)23/h11-12,14-15,17,21H,2-10,13,16H2,1H3
InChIKeyOKDDLHFDIXIRQT-UHFFFAOYSA-N
MW369.67 g/mol
LogP7.94
Rot. Bonds12

About 1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole

1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole (PubChem CID 177311385) has the molecular formula C19H31NS3 and a molecular weight of 369.67 g/mol. Its IUPAC name is 1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole
PubChem CID177311385
Molecular FormulaC19H31NS3
Molecular Weight369.67 g/mol
Exact Mass369.16
IUPAC Name1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole
SMILESCCCCCCCCCCCCSS1(S)C=Nc2ccccc21
InChIInChI=1S/C19H31NS3/c1-2-3-4-5-6-7-8-9-10-13-16-22-23(21)17-20-18-14-11-12-15-19(18)23/h11-12,14-15,17,21H,2-10,13,16H2,1H3
InChIKeyOKDDLHFDIXIRQT-UHFFFAOYSA-N
XLogP7.94
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.67
LogP ≤ 57.94
H-Bond Donors ≤ 51
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole
CID 172743335
nickel;octylsulfanylbenzene
CID 157277722
dihexyl-methyl-phenylsilane
CID 71342172
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1,1'-biphenyl;hexadecane
CID 173308514
N-(1-decylsulfanylethyl)aniline
CID 15420315
heptadecyl(triphenyl)silane
CID 4520075
(heptyldisulfanyl)methylbenzene
CID 141419061
(1-octylsulfanylcyclopentyl)methylbenzene
CID 4521239
benzene;heptane;hexane;toluene
CID 160959480
bis(heptane);toluene
CID 157306102
2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 154692254

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole?
The IUPAC name of 1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole (CID 177311385) is 1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole?
The canonical SMILES for 1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole is CCCCCCCCCCCCSS1(S)C=Nc2ccccc21.
What is the InChIKey of 1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole?
The InChIKey is OKDDLHFDIXIRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NS3/c1-2-3-4-5-6-7-8-9-10-13-16-22-23(21)17-20-18-14-11-12-15-19(18)23/h11-12,14-15,17,21H,2-10,13,16H2,1H3.
What are the key properties of 1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole?
1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole has a molecular weight of 369.67 g/mol, XLogP of 7.94, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 177311385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).