1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol

C21H33NOS2 — CID 66667655

IUPAC1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
SMILESCCCCCCCCCCCCC(O)CSc1nc2ccccc2s1
InChIInChI=1S/C21H33NOS2/c1-2-3-4-5-6-7-8-9-10-11-14-18(23)17-24-21-22-19-15-12-13-16-20(19)25-21/h12-13,15-16,18,23H,2-11,14,17H2,1H3
InChIKeyVGHPOGDFHBMLJB-UHFFFAOYSA-N
MW379.64 g/mol
LogP7.06
Rot. Bonds14

About 1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol

1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol (PubChem CID 66667655) has the molecular formula C21H33NOS2 and a molecular weight of 379.64 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
PubChem CID66667655
Molecular FormulaC21H33NOS2
Molecular Weight379.64 g/mol
Exact Mass379.20
IUPAC Name1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
SMILESCCCCCCCCCCCCC(O)CSc1nc2ccccc2s1
InChIInChI=1S/C21H33NOS2/c1-2-3-4-5-6-7-8-9-10-11-14-18(23)17-24-21-22-19-15-12-13-16-20(19)25-21/h12-13,15-16,18,23H,2-11,14,17H2,1H3
InChIKeyVGHPOGDFHBMLJB-UHFFFAOYSA-N
XLogP7.06
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.64
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium
CID 3387568
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid
CID 70410975
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
CID 142014858
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid
CID 126960830
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
1-phenylsulfanylundecan-2-ol
CID 65142065
2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole
CID 159562936

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol (CID 66667655) is 1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol is CCCCCCCCCCCCC(O)CSc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol?
The InChIKey is VGHPOGDFHBMLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NOS2/c1-2-3-4-5-6-7-8-9-10-11-14-18(23)17-24-21-22-19-15-12-13-16-20(19)25-21/h12-13,15-16,18,23H,2-11,14,17H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol?
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol has a molecular weight of 379.64 g/mol, XLogP of 7.06, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol is sourced from PubChem (CID 66667655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).