2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole

C11H10ClNS2 — CID 77051449

IUPAC2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole
SMILESClCC=CCSc1nc2ccccc2s1
InChIInChI=1S/C11H10ClNS2/c12-7-3-4-8-14-11-13-9-5-1-2-6-10(9)15-11/h1-6H,7-8H2
InChIKeyOGUJXVMKFPXPND-UHFFFAOYSA-N
MW255.80 g/mol
LogP4.18
Rot. Bonds4

About 2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole

2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole (PubChem CID 77051449) has the molecular formula C11H10ClNS2 and a molecular weight of 255.80 g/mol. Its IUPAC name is 2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole
PubChem CID77051449
Molecular FormulaC11H10ClNS2
Molecular Weight255.80 g/mol
Exact Mass254.99
IUPAC Name2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole
SMILESClCC=CCSc1nc2ccccc2s1
InChIInChI=1S/C11H10ClNS2/c12-7-3-4-8-14-11-13-9-5-1-2-6-10(9)15-11/h1-6H,7-8H2
InChIKeyOGUJXVMKFPXPND-UHFFFAOYSA-N
XLogP4.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.80
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 103054998
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial
CID 54053495
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-(isocyanatomethylsulfanyl)-1,3-benzothiazole
CID 13168236
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
4-(1,3-benzothiazol-2-ylsulfanylmethyl)thiadiazol-5-amine
CID 62187667
2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole
CID 113234593
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole (CID 77051449) is 2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole is ClCC=CCSc1nc2ccccc2s1.
What is the InChIKey of 2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole?
The InChIKey is OGUJXVMKFPXPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNS2/c12-7-3-4-8-14-11-13-9-5-1-2-6-10(9)15-11/h1-6H,7-8H2.
What are the key properties of 2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole?
2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole has a molecular weight of 255.80 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 77051449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).