2-propylsulfanyl-1,3-benzothiazole

C10H11NS2 — CID 4519735

IUPAC2-propylsulfanyl-1,3-benzothiazole
SMILESCCCSc1nc2ccccc2s1
InChIInChI=1S/C10H11NS2/c1-2-7-12-10-11-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3
InChIKeyCIMWYVHVXVPYOO-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.80
Rot. Bonds3

About 2-propylsulfanyl-1,3-benzothiazole

2-propylsulfanyl-1,3-benzothiazole (PubChem CID 4519735) has the molecular formula C10H11NS2 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-propylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-propylsulfanyl-1,3-benzothiazole
PubChem CID4519735
Molecular FormulaC10H11NS2
Molecular Weight209.34 g/mol
Exact Mass209.03
IUPAC Name2-propylsulfanyl-1,3-benzothiazole
SMILESCCCSc1nc2ccccc2s1
InChIInChI=1S/C10H11NS2/c1-2-7-12-10-11-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3
InChIKeyCIMWYVHVXVPYOO-UHFFFAOYSA-N
XLogP3.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-1,3-benzothiazole?
The IUPAC name of 2-propylsulfanyl-1,3-benzothiazole (CID 4519735) is 2-propylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-propylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-propylsulfanyl-1,3-benzothiazole is CCCSc1nc2ccccc2s1.
What is the InChIKey of 2-propylsulfanyl-1,3-benzothiazole?
The InChIKey is CIMWYVHVXVPYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS2/c1-2-7-12-10-11-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3.
What are the key properties of 2-propylsulfanyl-1,3-benzothiazole?
2-propylsulfanyl-1,3-benzothiazole has a molecular weight of 209.34 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 4519735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).