2-nonyl-1,3,2-benzodithiazole

C15H23NS2 — CID 10379010

IUPAC2-nonyl-1,3,2-benzodithiazole
SMILESCCCCCCCCCN1Sc2ccccc2S1
InChIInChI=1S/C15H23NS2/c1-2-3-4-5-6-7-10-13-16-17-14-11-8-9-12-15(14)18-16/h8-9,11-12H,2-7,10,13H2,1H3
InChIKeyFRVCFUSYYNURLY-UHFFFAOYSA-N
MW281.49 g/mol
LogP5.77
Rot. Bonds8

About 2-nonyl-1,3,2-benzodithiazole

2-nonyl-1,3,2-benzodithiazole (PubChem CID 10379010) has the molecular formula C15H23NS2 and a molecular weight of 281.49 g/mol. Its IUPAC name is 2-nonyl-1,3,2-benzodithiazole.

Molecular Properties

Compound Name2-nonyl-1,3,2-benzodithiazole
PubChem CID10379010
Molecular FormulaC15H23NS2
Molecular Weight281.49 g/mol
Exact Mass281.13
IUPAC Name2-nonyl-1,3,2-benzodithiazole
SMILESCCCCCCCCCN1Sc2ccccc2S1
InChIInChI=1S/C15H23NS2/c1-2-3-4-5-6-7-10-13-16-17-14-11-8-9-12-15(14)18-16/h8-9,11-12H,2-7,10,13H2,1H3
InChIKeyFRVCFUSYYNURLY-UHFFFAOYSA-N
XLogP5.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.49
LogP ≤ 55.77
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

3-dodecyl-1,2,3-benzodithiazole
CID 57005164
3-hexyl-2H-1,3-benzothiazole-2-thiol
CID 54483251
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
1,2-dibromo-10-octylphenothiazine
CID 135122295
9-hexadecylcarbazole
CID 4166588
5-methyl-10-octadecylphenazine
CID 10813380
2-methylidene-1,3-dioctylbenzimidazole
CID 168986251
9-docosylcarbazole
CID 10528568
decane;phthalic acid
CID 158763790
S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine
CID 155319447
1-benzyl-4-heptylpiperazine
CID 22088087
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260

Frequently Asked Questions

What is the IUPAC name of 2-nonyl-1,3,2-benzodithiazole?
The IUPAC name of 2-nonyl-1,3,2-benzodithiazole (CID 10379010) is 2-nonyl-1,3,2-benzodithiazole.
What is the SMILES notation for 2-nonyl-1,3,2-benzodithiazole?
The canonical SMILES for 2-nonyl-1,3,2-benzodithiazole is CCCCCCCCCN1Sc2ccccc2S1.
What is the InChIKey of 2-nonyl-1,3,2-benzodithiazole?
The InChIKey is FRVCFUSYYNURLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS2/c1-2-3-4-5-6-7-10-13-16-17-14-11-8-9-12-15(14)18-16/h8-9,11-12H,2-7,10,13H2,1H3.
What are the key properties of 2-nonyl-1,3,2-benzodithiazole?
2-nonyl-1,3,2-benzodithiazole has a molecular weight of 281.49 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-1,3,2-benzodithiazole is sourced from PubChem (CID 10379010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).