2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine

C13H16N2OS2 — CID 103137131

IUPAC2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine
SMILESCC1CCC(CSc2nc3ccc(N)cc3s2)O1
InChIInChI=1S/C13H16N2OS2/c1-8-2-4-10(16-8)7-17-13-15-11-5-3-9(14)6-12(11)18-13/h3,5-6,8,10H,2,4,7,14H2,1H3
InChIKeyHHUSMGUPFRBVKS-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.54
Rot. Bonds3

About 2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine

2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine (PubChem CID 103137131) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine
PubChem CID103137131
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine
SMILESCC1CCC(CSc2nc3ccc(N)cc3s2)O1
InChIInChI=1S/C13H16N2OS2/c1-8-2-4-10(16-8)7-17-13-15-11-5-3-9(14)6-12(11)18-13/h3,5-6,8,10H,2,4,7,14H2,1H3
InChIKeyHHUSMGUPFRBVKS-UHFFFAOYSA-N
XLogP3.54
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine (CID 103137131) is 2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine is CC1CCC(CSc2nc3ccc(N)cc3s2)O1.
What is the InChIKey of 2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine?
The InChIKey is HHUSMGUPFRBVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-8-2-4-10(16-8)7-17-13-15-11-5-3-9(14)6-12(11)18-13/h3,5-6,8,10H,2,4,7,14H2,1H3.
What are the key properties of 2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine?
2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine has a molecular weight of 280.42 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 103137131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).