2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole

C19H14F13NS4 — CID 25179061

IUPAC2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole
SMILESC=CC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SSc1nc2ccccc2s1
InChIInChI=1S/C19H14F13NS4/c1-2-10(36-37-13-33-11-5-3-4-6-12(11)35-13)9-34-8-7-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h2-6,10H,1,7-9H2
InChIKeyOYHOBAFENFQBGS-UHFFFAOYSA-N
MW631.57 g/mol
LogP9.45
Rot. Bonds13

About 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole

2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole (PubChem CID 25179061) has the molecular formula C19H14F13NS4 and a molecular weight of 631.57 g/mol. Its IUPAC name is 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole
PubChem CID25179061
Molecular FormulaC19H14F13NS4
Molecular Weight631.57 g/mol
Exact Mass630.98
IUPAC Name2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole
SMILESC=CC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SSc1nc2ccccc2s1
InChIInChI=1S/C19H14F13NS4/c1-2-10(36-37-13-33-11-5-3-4-6-12(11)35-13)9-34-8-7-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h2-6,10H,1,7-9H2
InChIKeyOYHOBAFENFQBGS-UHFFFAOYSA-N
XLogP9.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.57
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole
CID 59008381
3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-amine
CID 21478228
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-prop-2-enylsulfanyldecane
CID 2737633
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole
CID 73427431
2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid
CID 81218211
2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole
CID 13131245
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-20-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)icosane
CID 163324947
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial
CID 54053495
3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 54156818

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole (CID 25179061) is 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole is C=CC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SSc1nc2ccccc2s1.
What is the InChIKey of 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole?
The InChIKey is OYHOBAFENFQBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F13NS4/c1-2-10(36-37-13-33-11-5-3-4-6-12(11)35-13)9-34-8-7-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h2-6,10H,1,7-9H2.
What are the key properties of 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole?
2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole has a molecular weight of 631.57 g/mol, XLogP of 9.45, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)but-3-en-2-yldisulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 25179061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).