2-dodecylsulfanyl-1,3-benzothiazole

C19H29NS2 — CID 4059537

IUPAC2-dodecylsulfanyl-1,3-benzothiazole
SMILESCCCCCCCCCCCCSc1nc2ccccc2s1
InChIInChI=1S/C19H29NS2/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-20-17-14-11-12-15-18(17)22-19/h11-12,14-15H,2-10,13,16H2,1H3
InChIKeyZJCGCYWSOGPALF-UHFFFAOYSA-N
MW335.58 g/mol
LogP7.31
Rot. Bonds12

About 2-dodecylsulfanyl-1,3-benzothiazole

2-dodecylsulfanyl-1,3-benzothiazole (PubChem CID 4059537) has the molecular formula C19H29NS2 and a molecular weight of 335.58 g/mol. Its IUPAC name is 2-dodecylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-dodecylsulfanyl-1,3-benzothiazole
PubChem CID4059537
Molecular FormulaC19H29NS2
Molecular Weight335.58 g/mol
Exact Mass335.17
IUPAC Name2-dodecylsulfanyl-1,3-benzothiazole
SMILESCCCCCCCCCCCCSc1nc2ccccc2s1
InChIInChI=1S/C19H29NS2/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-20-17-14-11-12-15-18(17)22-19/h11-12,14-15H,2-10,13,16H2,1H3
InChIKeyZJCGCYWSOGPALF-UHFFFAOYSA-N
XLogP7.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-dodecylsulfanyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanyl-1,3-benzothiazole?
The IUPAC name of 2-dodecylsulfanyl-1,3-benzothiazole (CID 4059537) is 2-dodecylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-dodecylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-dodecylsulfanyl-1,3-benzothiazole is CCCCCCCCCCCCSc1nc2ccccc2s1.
What is the InChIKey of 2-dodecylsulfanyl-1,3-benzothiazole?
The InChIKey is ZJCGCYWSOGPALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NS2/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-20-17-14-11-12-15-18(17)22-19/h11-12,14-15H,2-10,13,16H2,1H3.
What are the key properties of 2-dodecylsulfanyl-1,3-benzothiazole?
2-dodecylsulfanyl-1,3-benzothiazole has a molecular weight of 335.58 g/mol, XLogP of 7.31, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 4059537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).